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CHEMDIV-ZINC06768997

 MMsINC code: MMs01018403
Type: Neutral
Formula: C20H29N3O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CCC(=O)NCCC(C)C)C2)=CC=C1
InChI:   InChI=1/C20H29N3O3/c1-14(2)8-9-21-18(24)6-7-19(25)22-11-15-10-16(13-22)17-4-3-5-20(26)23(17)12-15/h3-5,14-16H,6-13H2,1-2H3,(H,21,24)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=46.5063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -2.77782  SlogP: 1.6895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692939  Sterimol/B1: 3.3839  Sterimol/B2: 3.99858  Sterimol/B3: 5.10251
  Sterimol/B4: 5.79693  Sterimol/L: 18.1544 
 
 Surface and Volume Properties
  Accessible surface: 629.49  Positive charged surface: 460.813  Negative charged surface: 168.676  Volume: 354.625
  Hydrophobic surface: 480.323  Hydrophilic surface: 149.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.