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PUBCHEM-ZINC02014513

 MMsINC code: MMs02851141
Type: Neutral
Formula: C19H29N
SMILES:   N(Cc1ccc(cc1C)C)C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C19H29N/c1-13-6-7-15(14(2)10-13)12-20-17-11-16-8-9-19(17,5)18(16,3)4/h6-7,10,16-17,20H,8-9,11-12H2,1-5H3/t16-,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.448 g/mol  logS: -4.8763  SlogP: 4.87424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113881  Sterimol/B1: 3.17874  Sterimol/B2: 3.87644  Sterimol/B3: 4.46817
  Sterimol/B4: 4.67433  Sterimol/L: 15.4548 
 
 Surface and Volume Properties
  Accessible surface: 531.865  Positive charged surface: 361.112  Negative charged surface: 170.754  Volume: 308.375
  Hydrophobic surface: 476.426  Hydrophilic surface: 55.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02851142
PUBCHEM-ZINC02014513