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PUBCHEM-ZINC06446198

 MMsINC code: MMs03737807
Type: Neutral
Formula: C30H30N4O2
SMILES:   O=C(N(C(C(=O)NC1CCCC1)c1ccncc1)Cc1ccccc1)c1[nH]c(cc1)-c1cccc
c1
InChI:   InChI=1/C30H30N4O2/c35-29(32-25-13-7-8-14-25)28(24-17-19-31-20-18-24)34(21-22-9-3-1-4-10-22)30(36)27-16-15-26(33-27)23-11-5-2-6-12-23/h1-6,9-12,15-20,25,28,33H,7-8,13-14,21H2,(H,32,35)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.596 g/mol  logS: -5.82249  SlogP: 5.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154794  Sterimol/B1: 3.4801  Sterimol/B2: 4.94422  Sterimol/B3: 5.43256
  Sterimol/B4: 7.48029  Sterimol/L: 16.3465 
 
 Surface and Volume Properties
  Accessible surface: 709.049  Positive charged surface: 442.439  Negative charged surface: 266.61  Volume: 468.375
  Hydrophobic surface: 638.085  Hydrophilic surface: 70.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.