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CHEMDIV-ZINC02953589

 MMsINC code: MMs00897631
Type: Neutral
Formula: C25H32N4O2
SMILES:   O=C1N(NC(=CC1)c1ccccc1)CC(=O)NCCCN(CCCC)c1ccccc1
InChI:   InChI=1/C25H32N4O2/c1-2-3-18-28(22-13-8-5-9-14-22)19-10-17-26-24(30)20-29-25(31)16-15-23(27-29)21-11-6-4-7-12-21/h4-9,11-15,27H,2-3,10,16-20H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -4.86473  SlogP: 3.5774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305473  Sterimol/B1: 2.38746  Sterimol/B2: 2.41206  Sterimol/B3: 4.42721
  Sterimol/B4: 10.0428  Sterimol/L: 20.4388 
 
 Surface and Volume Properties
  Accessible surface: 777.796  Positive charged surface: 519.803  Negative charged surface: 257.993  Volume: 433.5
  Hydrophobic surface: 636.436  Hydrophilic surface: 141.36
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.