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CHEMBRIDGE-ZINC02886354

 MMsINC code: MMs00735948
Type: Neutral
Formula: C30H32N4O3
SMILES:   O=C1CC(C=C(Nc2cc(C)c(cc2-n2cc3N(C)C(=O)N(C)C(=O)c3c2-c2ccccc
2)C)C1)(C)C
InChI:   InChI=1/C30H32N4O3/c1-18-12-23(31-21-14-22(35)16-30(3,4)15-21)24(13-19(18)2)34-17-25-26(27(34)20-10-8-7-9-11-20)28(36)33(6)29(37)32(25)5/h7-13,15,17,31H,14,16H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.611 g/mol  logS: -6.75425  SlogP: 6.08784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.45306  Sterimol/B1: 5.23519  Sterimol/B2: 6.11135  Sterimol/B3: 6.24736
  Sterimol/B4: 7.24429  Sterimol/L: 14.9826 
 
 Surface and Volume Properties
  Accessible surface: 732.058  Positive charged surface: 509.965  Negative charged surface: 222.093  Volume: 488.5
  Hydrophobic surface: 604  Hydrophilic surface: 128.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.