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COMGENEX-ZINC06696523

 MMsINC code: MMs01188298
Type: Neutral
Formula: C23H30N4O2
SMILES:   O1N=C(CC1CN(Cc1ccccc1)C(=O)NC(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N4O2/c1-17(2)24-23(28)27(15-18-8-6-5-7-9-18)16-21-14-22(25-29-21)19-10-12-20(13-11-19)26(3)4/h5-13,17,21H,14-16H2,1-4H3,(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -4.20563  SlogP: 4.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424724  Sterimol/B1: 2.52954  Sterimol/B2: 3.14694  Sterimol/B3: 4.76932
  Sterimol/B4: 10.1139  Sterimol/L: 20.1401 
 
 Surface and Volume Properties
  Accessible surface: 720.523  Positive charged surface: 506.081  Negative charged surface: 214.442  Volume: 407.125
  Hydrophobic surface: 628.049  Hydrophilic surface: 92.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.