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ENAMINE-ZINC03510664

 MMsINC code: MMs01482584
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C(=O)c1c2CCCCc2nc2c1cccc2)C(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C23H28N2O3/c1-15(22(26)24-16-9-3-2-4-10-16)28-23(27)21-17-11-5-7-13-19(17)25-20-14-8-6-12-18(20)21/h5,7,11,13,15-16H,2-4,6,8-10,12,14H2,1H3,(H,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.41488  SlogP: 4.10774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631517  Sterimol/B1: 2.88505  Sterimol/B2: 3.78905  Sterimol/B3: 5.11693
  Sterimol/B4: 8.55521  Sterimol/L: 17.6188 
 
 Surface and Volume Properties
  Accessible surface: 666.312  Positive charged surface: 454.195  Negative charged surface: 206.147  Volume: 378.625
  Hydrophobic surface: 573.918  Hydrophilic surface: 92.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.