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NCID-ZINC01848489

 MMsINC code: MMs02371374
Type: Tautomer
Formula: C18H23N
SMILES:   NC(C(C)C)CC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H23N/c1-14(2)18(19)13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13,19H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.389 g/mol  logS: -3.68625  SlogP: 4.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288408  Sterimol/B1: 2.30724  Sterimol/B2: 2.90534  Sterimol/B3: 5.69758
  Sterimol/B4: 7.41967  Sterimol/L: 13.4884 
 
 Surface and Volume Properties
  Accessible surface: 506.091  Positive charged surface: 320.273  Negative charged surface: 185.818  Volume: 284.125
  Hydrophobic surface: 430.119  Hydrophilic surface: 75.972
 
 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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Parent related molecule:


MMs02371373
NCID-ZINC01848489