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ENAMINE-ZINC03534389

 MMsINC code: MMs01495485
Type: Tautomer
Formula: C24H31N3O3
SMILES:   O(C)c1ccc(cc1)C(N(C)C)CNC(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C
InChI:   InChI=1/C24H31N3O3/c1-17-5-7-18(8-6-17)15-27-16-20(13-23(27)28)24(29)25-14-22(26(2)3)19-9-11-21(30-4)12-10-19/h5-12,20,22H,13-16H2,1-4H3,(H,25,29)/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -3.57492  SlogP: 3.13312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628097  Sterimol/B1: 2.55806  Sterimol/B2: 3.67175  Sterimol/B3: 5.71097
  Sterimol/B4: 6.28623  Sterimol/L: 22.6627 
 
 Surface and Volume Properties
  Accessible surface: 733.404  Positive charged surface: 536.208  Negative charged surface: 197.196  Volume: 416.125
  Hydrophobic surface: 640.326  Hydrophilic surface: 93.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01495484
ENAMINE-ZINC03534389