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NCID-ZINC01686981

 MMsINC code: MMs02319759
Type: Neutral
Formula: C25H33N3O
SMILES:   O(C)c1cc2c(nc(cc2NC(CCCN(CC)CC)C)-c2ccccc2)cc1
InChI:   InChI=1/C25H33N3O/c1-5-28(6-2)16-10-11-19(3)26-25-18-24(20-12-8-7-9-13-20)27-23-15-14-21(29-4)17-22(23)25/h7-9,12-15,17-19H,5-6,10-11,16H2,1-4H3,(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.559 g/mol  logS: -5.4985  SlogP: 5.8328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157638  Sterimol/B1: 2.12745  Sterimol/B2: 4.95147  Sterimol/B3: 8.34093
  Sterimol/B4: 10.2188  Sterimol/L: 17.2269 
 
 Surface and Volume Properties
  Accessible surface: 744.336  Positive charged surface: 514.65  Negative charged surface: 219.406  Volume: 420
  Hydrophobic surface: 646.56  Hydrophilic surface: 97.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02319760
NCID-ZINC01686981