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IBS-ZINC05204884

 MMsINC code: MMs01929413
Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C(NC(C(=O)NC1CCCC1)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C18H25N3O2/c1-12(17(22)21-15-8-4-5-9-15)20-18(23)16-10-13-6-2-3-7-14(13)11-19-16/h2-3,6-7,12,15-16,19H,4-5,8-11H2,1H3,(H,20,23)(H,21,22)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.93752  SlogP: 1.53077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476281  Sterimol/B1: 2.22575  Sterimol/B2: 4.13936  Sterimol/B3: 4.4522
  Sterimol/B4: 5.36272  Sterimol/L: 18.8796 
 
 Surface and Volume Properties
  Accessible surface: 593.596  Positive charged surface: 411.006  Negative charged surface: 182.59  Volume: 318.5
  Hydrophobic surface: 473.174  Hydrophilic surface: 120.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.