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ENAMINE-ZINC03544767

 MMsINC code: MMs01500163
Type: Neutral
Formula: C24H22N2O3
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)C(C(=O)N1CCc2c1cccc2)C
InChI:   InChI=1/C24H22N2O3/c1-15(23(27)26-14-13-16-7-2-5-12-21(16)26)29-24(28)22-17-8-3-4-10-19(17)25-20-11-6-9-18(20)22/h2-5,7-8,10,12,15H,6,9,11,13-14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -5.33026  SlogP: 3.85801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783022  Sterimol/B1: 2.61267  Sterimol/B2: 3.45884  Sterimol/B3: 4.78817
  Sterimol/B4: 9.14043  Sterimol/L: 17.1949 
 
 Surface and Volume Properties
  Accessible surface: 659.272  Positive charged surface: 394.975  Negative charged surface: 258.629  Volume: 373.375
  Hydrophobic surface: 571.889  Hydrophilic surface: 87.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.