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NCID-ZINC05922485

 MMsINC code: MMs02511211
Type: Neutral
Formula: C27H30N6O2
SMILES:   O=C(N(CCN(CCNCCC#N)C(=O)Nc1ccccc1)c1ccccc1)Nc1ccccc1
InChI:   InChI=1/C27H30N6O2/c28-17-10-18-29-19-20-32(26(34)30-23-11-4-1-5-12-23)21-22-33(25-15-8-3-9-16-25)27(35)31-24-13-6-2-7-14-24/h1-9,11-16,29H,10,18-22H2,(H,30,34)(H,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.577 g/mol  logS: -4.90395  SlogP: 4.76248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940076  Sterimol/B1: 3.34714  Sterimol/B2: 5.40834  Sterimol/B3: 8.40402
  Sterimol/B4: 8.55406  Sterimol/L: 18.5887 
 
 Surface and Volume Properties
  Accessible surface: 819.181  Positive charged surface: 504.309  Negative charged surface: 314.873  Volume: 470.875
  Hydrophobic surface: 679.579  Hydrophilic surface: 139.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02511212
NCID-ZINC05922485