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NCID-ZINC05106161

 MMsINC code: MMs02442308
Type: Neutral
Formula: C18H25N3O2
SMILES:   OC12N(NC(C1CN(C2=O)C1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C18H25N3O2/c1-20-18(23)15(16(19-20)13-8-4-2-5-9-13)12-21(17(18)22)14-10-6-3-7-11-14/h2,4-5,8-9,14-16,19,23H,3,6-7,10-12H2,1H3/t15-,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.48183  SlogP: 1.7529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105196  Sterimol/B1: 2.02972  Sterimol/B2: 3.17319  Sterimol/B3: 4.18348
  Sterimol/B4: 8.2569  Sterimol/L: 15.6877 
 
 Surface and Volume Properties
  Accessible surface: 553.419  Positive charged surface: 406.531  Negative charged surface: 146.888  Volume: 314.25
  Hydrophobic surface: 487.485  Hydrophilic surface: 65.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.