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IFLAB-ZINC05256006

 MMsINC code: MMs02085721
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(NC(CC)CC)N1CCn2c(ccc2)C1c1ccccc1
InChI:   InChI=1/C19H25N3O/c1-3-16(4-2)20-19(23)22-14-13-21-12-8-11-17(21)18(22)15-9-6-5-7-10-15/h5-12,16,18H,3-4,13-14H2,1-2H3,(H,20,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.73109  SlogP: 4.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211251  Sterimol/B1: 2.63264  Sterimol/B2: 3.61637  Sterimol/B3: 5.83597
  Sterimol/B4: 7.88714  Sterimol/L: 13.766 
 
 Surface and Volume Properties
  Accessible surface: 563.066  Positive charged surface: 394.947  Negative charged surface: 168.119  Volume: 322.375
  Hydrophobic surface: 498.034  Hydrophilic surface: 65.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.