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ENAMINE-ZINC03249722

 MMsINC code: MMs01329942
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCCN(C)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31N3O2/c1-30(2)19-18-28-26(31)24(20-21-12-6-3-7-13-21)29-27(32)25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25H,18-20H2,1-2H3,(H,28,31)(H,29,32)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -5.13477  SlogP: 3.22377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146523  Sterimol/B1: 4.39065  Sterimol/B2: 4.87373  Sterimol/B3: 5.97774
  Sterimol/B4: 6.74646  Sterimol/L: 18.4072 
 
 Surface and Volume Properties
  Accessible surface: 717.633  Positive charged surface: 495.501  Negative charged surface: 222.133  Volume: 441.875
  Hydrophobic surface: 658.605  Hydrophilic surface: 59.028
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01329943
ENAMINE-ZINC03249722