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COMGENEX-ZINC04720181

 MMsINC code: MMs01155370
Type: Neutral
Formula: C20H25N3O3
SMILES:   O(C)c1ccc(cc1)CC=1NC(=O)C2=C(N=1)CCN(C2)CC(O)(C=C)C
InChI:   InChI=1/C20H25N3O3/c1-4-20(2,25)13-23-10-9-17-16(12-23)19(24)22-18(21-17)11-14-5-7-15(26-3)8-6-14/h4-8,25H,1,9-13H2,2-3H3,(H,21,22,24)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=86.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.40429  SlogP: 1.66277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690684  Sterimol/B1: 2.34025  Sterimol/B2: 5.0917  Sterimol/B3: 5.22906
  Sterimol/B4: 6.5826  Sterimol/L: 17.6652 
 
 Surface and Volume Properties
  Accessible surface: 629.85  Positive charged surface: 457.111  Negative charged surface: 172.739  Volume: 349.75
  Hydrophobic surface: 459.328  Hydrophilic surface: 170.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01155371
COMGENEX-ZINC04720181