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COMGENEX-ZINC00700324

 MMsINC code: MMs01125278
Type: Neutral
Formula: C23H28N4O2
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)C1CCCN(C1)C(=O)c1nccnc1
InChI:   InChI=1/C23H28N4O2/c28-22(26-13-8-19(9-14-26)15-18-5-2-1-3-6-18)20-7-4-12-27(17-20)23(29)21-16-24-10-11-25-21/h1-3,5-6,10-11,16,19-20H,4,7-9,12-15,17H2/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -2.20863  SlogP: 2.81007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572026  Sterimol/B1: 2.52094  Sterimol/B2: 3.42747  Sterimol/B3: 3.46557
  Sterimol/B4: 9.06057  Sterimol/L: 17.6212 
 
 Surface and Volume Properties
  Accessible surface: 669.511  Positive charged surface: 501.107  Negative charged surface: 168.404  Volume: 389
  Hydrophobic surface: 587.87  Hydrophilic surface: 81.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.