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NCID-ZINC05664793

 MMsINC code: MMs02485375
Type: Neutral
Formula: C32H46N6
SMILES:   n1c2c(ccc3c2ccc2c3nc(cc2NCCCN(CC)CC)C)c(NCCCN(CC)CC)cc1C
InChI:   InChI=1/C32H46N6/c1-7-37(8-2)19-11-17-33-29-21-23(5)35-31-25-14-16-28-30(34-18-12-20-38(9-3)10-4)22-24(6)36-32(28)26(25)13-15-27(29)31/h13-16,21-22H,7-12,17-20H2,1-6H3,(H,33,35)(H,34,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.762 g/mol  logS: -6.1677  SlogP: 6.84064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015393  Sterimol/B1: 2.93808  Sterimol/B2: 4.17671  Sterimol/B3: 4.93332
  Sterimol/B4: 9.129  Sterimol/L: 27.1637 
 
 Surface and Volume Properties
  Accessible surface: 969.2  Positive charged surface: 706.926  Negative charged surface: 240.074  Volume: 555.625
  Hydrophobic surface: 830.566  Hydrophilic surface: 138.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02485377
NCID-ZINC05664793


MMs02485376
NCID-ZINC05664793