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NCID-ZINC04777656

 MMsINC code: MMs02404870
Type: Tautomer
Formula: C20H25N
SMILES:   N1(CC(CCC1)C)C(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25N/c1-17-9-8-14-21(16-17)20(19-12-6-3-7-13-19)15-18-10-4-2-5-11-18/h2-7,10-13,17,20H,8-9,14-16H2,1H3/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.427 g/mol  logS: -4.04162  SlogP: 4.79777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120628  Sterimol/B1: 2.49563  Sterimol/B2: 4.31708  Sterimol/B3: 5.05113
  Sterimol/B4: 5.66555  Sterimol/L: 14.532 
 
 Surface and Volume Properties
  Accessible surface: 538.618  Positive charged surface: 368.055  Negative charged surface: 170.562  Volume: 312.75
  Hydrophobic surface: 517.822  Hydrophilic surface: 20.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02404869
NCID-ZINC04777656