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NCID-ZINC01687501

 MMsINC code: MMs02320206
Type: Tautomer
Formula: C24H31N3
SMILES:   n1c2c(cccc2)c(NC(CCCN(CC)CC)C)cc1-c1ccccc1
InChI:   InChI=1/C24H31N3/c1-4-27(5-2)17-11-12-19(3)25-24-18-23(20-13-7-6-8-14-20)26-22-16-10-9-15-21(22)24/h6-10,13-16,18-19H,4-5,11-12,17H2,1-3H3,(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.533 g/mol  logS: -5.44812  SlogP: 5.8242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15636  Sterimol/B1: 2.07807  Sterimol/B2: 4.20512  Sterimol/B3: 8.25488
  Sterimol/B4: 8.7182  Sterimol/L: 17.4366 
 
 Surface and Volume Properties
  Accessible surface: 700.546  Positive charged surface: 455.873  Negative charged surface: 233.82  Volume: 395.75
  Hydrophobic surface: 614.153  Hydrophilic surface: 86.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02320205
NCID-ZINC01687501