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CHEMDIV-ZINC02449299

 MMsINC code: MMs00875762
Type: Neutral
Formula: C24H29N5O
SMILES:   O=C(NC1CCCCC1)Nc1cc2nc3n(CCN(C3)Cc3ccccc3)c2cc1
InChI:   InChI=1/C24H29N5O/c30-24(25-19-9-5-2-6-10-19)26-20-11-12-22-21(15-20)27-23-17-28(13-14-29(22)23)16-18-7-3-1-4-8-18/h1,3-4,7-8,11-12,15,19H,2,5-6,9-10,13-14,16-17H2,(H2,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.53 g/mol  logS: -4.83305  SlogP: 5.3055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423633  Sterimol/B1: 2.56656  Sterimol/B2: 2.84524  Sterimol/B3: 5.16667
  Sterimol/B4: 8.77738  Sterimol/L: 20.4334 
 
 Surface and Volume Properties
  Accessible surface: 716.775  Positive charged surface: 511.176  Negative charged surface: 205.599  Volume: 401.5
  Hydrophobic surface: 623.093  Hydrophilic surface: 93.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00875763
CHEMDIV-ZINC02449299