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COMGENEX-ZINC04458880

 MMsINC code: MMs01140296
Type: Neutral
Formula: C23H26N4O2
SMILES:   o1nc(nc1C1CCCN(C1)C(=O)Nc1ccc(cc1C)C)-c1cc(ccc1)C
InChI:   InChI=1/C23H26N4O2/c1-15-6-4-7-18(13-15)21-25-22(29-26-21)19-8-5-11-27(14-19)23(28)24-20-10-9-16(2)12-17(20)3/h4,6-7,9-10,12-13,19H,5,8,11,14H2,1-3H3,(H,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -6.48567  SlogP: 5.07336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03587  Sterimol/B1: 2.52259  Sterimol/B2: 4.52837  Sterimol/B3: 5.43552
  Sterimol/B4: 6.77497  Sterimol/L: 21.2118 
 
 Surface and Volume Properties
  Accessible surface: 701.129  Positive charged surface: 444.503  Negative charged surface: 256.626  Volume: 386.625
  Hydrophobic surface: 630.972  Hydrophilic surface: 70.157
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.