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IBS-ZINC06664094

 MMsINC code: MMs01963443
Type: Neutral
Formula: C25H32N4O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCCCN(C)C)cc(N1CCCCCC1)c2N
InChI:   InChI=1/C25H32N4O2/c1-28(2)13-9-12-27-19-16-20(29-14-7-3-4-8-15-29)23(26)22-21(19)24(30)17-10-5-6-11-18(17)25(22)31/h5-6,10-11,16,27H,3-4,7-9,12-15,26H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -4.38533  SlogP: 3.7882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629282  Sterimol/B1: 2.54429  Sterimol/B2: 2.56221  Sterimol/B3: 4.86271
  Sterimol/B4: 10.9964  Sterimol/L: 17.3237 
 
 Surface and Volume Properties
  Accessible surface: 706.219  Positive charged surface: 550.412  Negative charged surface: 155.807  Volume: 416.625
  Hydrophobic surface: 587.1  Hydrophilic surface: 119.119
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01963444
IBS-ZINC06664094