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SIAL-ZINC02171753

 MMsINC code: MMs03914112
Type: Neutral
Formula: C18H29N
SMILES:   N1(CCC(CC1)Cc1ccccc1)CCCCCC
InChI:   InChI=1/C18H29N/c1-2-3-4-8-13-19-14-11-18(12-15-19)16-17-9-6-5-7-10-17/h5-7,9-10,18H,2-4,8,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.437 g/mol  logS: -4.3346  SlogP: 4.52137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448828  Sterimol/B1: 3.23501  Sterimol/B2: 3.35011  Sterimol/B3: 3.67372
  Sterimol/B4: 6.52112  Sterimol/L: 18.0413 
 
 Surface and Volume Properties
  Accessible surface: 574.202  Positive charged surface: 438.034  Negative charged surface: 136.168  Volume: 303.125
  Hydrophobic surface: 549.042  Hydrophilic surface: 25.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03914113
SIAL-ZINC02171753