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PUBCHEM-ZINC03783066

 MMsINC code: MMs03075989
Type: Ionized
Formula: C31H31N4O3-
SMILES:   O=C([O-])C1N(Cc2ncn(c2C1)Cc1cc(C)c(N(C)C)cc1)C(=O)C(c1ccccc1
)c1ccccc1
InChI:   InChI=1/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/p-1/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.614 g/mol  logS: -5.99686  SlogP: 3.67389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822732  Sterimol/B1: 3.35539  Sterimol/B2: 3.49552  Sterimol/B3: 7.07314
  Sterimol/B4: 8.0841  Sterimol/L: 20.9527 
 
 Surface and Volume Properties
  Accessible surface: 818.091  Positive charged surface: 530.882  Negative charged surface: 287.21  Volume: 506.375
  Hydrophobic surface: 696.734  Hydrophilic surface: 121.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03075988
PUBCHEM-ZINC03783066