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NCID-ZINC01704486

 MMsINC code: MMs02333279
Type: Neutral
Formula: C29H29N7O+2
SMILES:   O=C(Nc1ccc(Nc2cc[n+](cc2)C)cc1)c1ccc(Nc2c3cc(N)ccc3[n+](cc2)
C)cc1N
InChI:   InChI=1/C29H27N7O/c1-35-14-11-22(12-15-35)32-20-4-6-21(7-5-20)34-29(37)24-9-8-23(18-26(24)31)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.599 g/mol  logS: -5.10691  SlogP: 5.1111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262323  Sterimol/B1: 2.56545  Sterimol/B2: 2.66259  Sterimol/B3: 5.27237
  Sterimol/B4: 7.40749  Sterimol/L: 24.64 
 
 Surface and Volume Properties
  Accessible surface: 816.697  Positive charged surface: 600.339  Negative charged surface: 211.275  Volume: 474.5
  Hydrophobic surface: 549.462  Hydrophilic surface: 267.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.