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NCID-ZINC05437431

 MMsINC code: MMs02462011
Type: Neutral
Formula: C31H29N4+
SMILES:   [nH+]1c2c(cccc2)c(NCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C31H28N4/c1(10-20-32-30-22-12-2-6-16-26(22)34-27-17-7-3-13-23(27)30)11-21-33-31-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)31/h2-9,12-19H,1,10-11,20-21H2,(H,32,34)(H,33,35)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.601 g/mol  logS: -8.2235  SlogP: 7.2028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187833  Sterimol/B1: 2.4582  Sterimol/B2: 3.00587  Sterimol/B3: 3.08389
  Sterimol/B4: 9.79126  Sterimol/L: 20.275 
 
 Surface and Volume Properties
  Accessible surface: 810.64  Positive charged surface: 498.125  Negative charged surface: 292.473  Volume: 473.75
  Hydrophobic surface: 715.29  Hydrophilic surface: 95.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02462012
NCID-ZINC05437431