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OTAVA-ZINC05012107

 MMsINC code: MMs02587007
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(N\C(=C\c1ccc(cc1)C(C)C)\C(=O)NCCN(C)C)c1ccc(cc1)C
InChI:   InChI=1/C24H31N3O2/c1-17(2)20-12-8-19(9-13-20)16-22(24(29)25-14-15-27(4)5)26-23(28)21-10-6-18(3)7-11-21/h6-13,16-17H,14-15H2,1-5H3,(H,25,29)(H,26,28)/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.91902  SlogP: 3.56712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520556  Sterimol/B1: 1.97667  Sterimol/B2: 3.13392  Sterimol/B3: 3.98554
  Sterimol/B4: 11.6761  Sterimol/L: 18.9182 
 
 Surface and Volume Properties
  Accessible surface: 741.279  Positive charged surface: 511.291  Negative charged surface: 229.988  Volume: 412.125
  Hydrophobic surface: 635.963  Hydrophilic surface: 105.316
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02587008
OTAVA-ZINC05012107