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PUBCHEM-ZINC05963002

 MMsINC code: MMs03463343
Type: Neutral
Formula: C25H31N5O
SMILES:   O=C(N1CCC(N(c2ncccc2NC(C)C)C2CC2)CC1)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C25H31N5O/c1-17(2)27-22-8-5-13-26-24(22)30(19-9-10-19)20-11-14-29(15-12-20)25(31)23-16-18-6-3-4-7-21(18)28-23/h3-8,13,16-17,19-20,27-28H,9-12,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.557 g/mol  logS: -4.19835  SlogP: 4.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165543  Sterimol/B1: 4.09339  Sterimol/B2: 4.37841  Sterimol/B3: 6.18269
  Sterimol/B4: 6.34771  Sterimol/L: 18.3206 
 
 Surface and Volume Properties
  Accessible surface: 702.648  Positive charged surface: 460  Negative charged surface: 236.798  Volume: 423.375
  Hydrophobic surface: 582.334  Hydrophilic surface: 120.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.