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CHEMDIV-ZINC01822552

 MMsINC code: MMs00868825
Type: Tautomer
Formula: C17H25N
SMILES:   N1Cc2c(cccc2)C(CC12CCC(CC2)C)C
InChI:   InChI=1/C17H25N/c1-13-7-9-17(10-8-13)11-14(2)16-6-4-3-5-15(16)12-18-17/h3-6,13-14,18H,7-12H2,1-2H3/t13-,14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.394 g/mol  logS: -4.0126  SlogP: 4.4987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125658  Sterimol/B1: 3.30926  Sterimol/B2: 4.07223  Sterimol/B3: 4.31527
  Sterimol/B4: 5.58388  Sterimol/L: 14.1064 
 
 Surface and Volume Properties
  Accessible surface: 465.652  Positive charged surface: 327.591  Negative charged surface: 138.061  Volume: 267
  Hydrophobic surface: 411.517  Hydrophilic surface: 54.135
 
 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:


MMs00868824
CHEMDIV-ZINC01822552