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ENAMINE-ZINC03499914

 MMsINC code: MMs01476228
Type: Neutral
Formula: C20H25N3O3
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)N1CCCCC1
InChI:   InChI=1/C20H25N3O3/c1-15-19(16(2)23(21-15)13-17-9-5-3-6-10-17)20(25)26-14-18(24)22-11-7-4-8-12-22/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.31207  SlogP: 2.98394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561544  Sterimol/B1: 2.20967  Sterimol/B2: 3.57557  Sterimol/B3: 4.19383
  Sterimol/B4: 7.52026  Sterimol/L: 19.2853 
 
 Surface and Volume Properties
  Accessible surface: 656.222  Positive charged surface: 435.053  Negative charged surface: 221.169  Volume: 355.125
  Hydrophobic surface: 562.485  Hydrophilic surface: 93.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.