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PEAKDALE-ZINC01502669

 MMsINC code: MMs02612839
Type: Neutral
Formula: C23H26N4O2
SMILES:   O=C(N1CCC(CC1)c1c2c([nH]c1)cccc2)c1ccccc1NC(=O)NCC
InChI:   InChI=1/C23H26N4O2/c1-2-24-23(29)26-21-10-6-4-8-18(21)22(28)27-13-11-16(12-14-27)19-15-25-20-9-5-3-7-17(19)20/h3-10,15-16,25H,2,11-14H2,1H3,(H2,24,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -4.34175  SlogP: 4.3291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741878  Sterimol/B1: 2.0787  Sterimol/B2: 4.05069  Sterimol/B3: 4.13488
  Sterimol/B4: 10.1528  Sterimol/L: 19.255 
 
 Surface and Volume Properties
  Accessible surface: 684.172  Positive charged surface: 451.108  Negative charged surface: 229.166  Volume: 384.25
  Hydrophobic surface: 537.667  Hydrophilic surface: 146.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.