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PUBCHEM-ZINC06069489

 MMsINC code: MMs03522394
Type: Neutral
Formula: C27H28N4O
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)NCCN(C)C)C
InChI:   InChI=1/C27H28N4O/c1-18-21-11-12-28-27(29-13-14-31(2)3)24(21)16-23-22-15-20(9-10-25(22)30-26(18)23)32-17-19-7-5-4-6-8-19/h4-12,15-16,30H,13-14,17H2,1-3H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -6.12556  SlogP: 5.99662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289368  Sterimol/B1: 1.98433  Sterimol/B2: 3.62976  Sterimol/B3: 3.63208
  Sterimol/B4: 12.8231  Sterimol/L: 18.2825 
 
 Surface and Volume Properties
  Accessible surface: 774.911  Positive charged surface: 521.766  Negative charged surface: 230.053  Volume: 433
  Hydrophobic surface: 721.571  Hydrophilic surface: 53.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03522395
PUBCHEM-ZINC06069489