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PEAKDALE-ZINC01506373

 MMsINC code: MMs02613980
Type: Neutral
Formula: C24H25N5O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1Cc2c(nc(nc2N2CCCC2)-c2ncccc2)CC1
InChI:   InChI=1/C24H25N5O2/c1-31-18-8-6-7-17(15-18)24(30)29-14-10-20-19(16-29)23(28-12-4-5-13-28)27-22(26-20)21-9-2-3-11-25-21/h2-3,6-9,11,15H,4-5,10,12-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -4.67032  SlogP: 3.61227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143108  Sterimol/B1: 2.38467  Sterimol/B2: 5.63237  Sterimol/B3: 6.24187
  Sterimol/B4: 6.88825  Sterimol/L: 18.2433 
 
 Surface and Volume Properties
  Accessible surface: 690.787  Positive charged surface: 514.705  Negative charged surface: 176.082  Volume: 400.75
  Hydrophobic surface: 604.283  Hydrophilic surface: 86.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.