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ENAMINE-ZINC03254630

 MMsINC code: MMs01332739
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C23H28N2O3/c1-15-8-7-9-16(2)25(15)21(26)14-28-23(27)22-17-10-3-5-12-19(17)24-20-13-6-4-11-18(20)22/h3,5,10,12,15-16H,4,6-9,11,13-14H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.91911  SlogP: 4.05984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954592  Sterimol/B1: 2.28598  Sterimol/B2: 5.87772  Sterimol/B3: 6.22954
  Sterimol/B4: 6.70986  Sterimol/L: 15.9909 
 
 Surface and Volume Properties
  Accessible surface: 658.158  Positive charged surface: 445.996  Negative charged surface: 206.412  Volume: 376.75
  Hydrophobic surface: 558.739  Hydrophilic surface: 99.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.