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COMGENEX-ZINC04382393

 MMsINC code: MMs01135844
Type: Neutral
Formula: C23H31N3O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)C(CCCC)CC)Cc1ccc(cc1)C
InChI:   InChI=1/C23H31N3O2/c1-4-6-7-18(5-2)23(28)26-13-12-20-19(15-26)22(27)25-21(24-20)14-17-10-8-16(3)9-11-17/h8-11,18H,4-7,12-15H2,1-3H3,(H,24,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -5.8474  SlogP: 3.76859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734712  Sterimol/B1: 3.10978  Sterimol/B2: 4.73905  Sterimol/B3: 5.4838
  Sterimol/B4: 5.59391  Sterimol/L: 20.4215 
 
 Surface and Volume Properties
  Accessible surface: 687.347  Positive charged surface: 488.942  Negative charged surface: 198.405  Volume: 393.125
  Hydrophobic surface: 546.332  Hydrophilic surface: 141.015
 
 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.