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COMGENEX-ZINC04573761

 MMsINC code: MMs01148411
Type: Neutral
Formula: C23H26N4O2
SMILES:   o1nc(nc1C1CCCN(C1)C(=O)Nc1ccc(cc1)CC)-c1cc(ccc1)C
InChI:   InChI=1/C23H26N4O2/c1-3-17-9-11-20(12-10-17)24-23(28)27-13-5-8-19(15-27)22-25-21(26-29-22)18-7-4-6-16(2)14-18/h4,6-7,9-12,14,19H,3,5,8,13,15H2,1-2H3,(H,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -6.84042  SlogP: 5.01889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313074  Sterimol/B1: 2.09828  Sterimol/B2: 3.26777  Sterimol/B3: 4.44756
  Sterimol/B4: 8.3776  Sterimol/L: 22.2287 
 
 Surface and Volume Properties
  Accessible surface: 714.987  Positive charged surface: 457.18  Negative charged surface: 257.807  Volume: 385.875
  Hydrophobic surface: 614.122  Hydrophilic surface: 100.865
 
 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.