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NCID-ZINC04213866

 MMsINC code: MMs02383114
Type: Tautomer
Formula: C20H26N2
SMILES:   n1(c2C3N(CC4C(C3)CCCC4)CCc2c2c1cccc2)C
InChI:   InChI=1/C20H26N2/c1-21-18-9-5-4-8-16(18)17-10-11-22-13-15-7-3-2-6-14(15)12-19(22)20(17)21/h4-5,8-9,14-15,19H,2-3,6-7,10-13H2,1H3/t14-,15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -4.17657  SlogP: 4.74227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526881  Sterimol/B1: 2.09149  Sterimol/B2: 2.4653  Sterimol/B3: 3.96739
  Sterimol/B4: 7.50466  Sterimol/L: 15.9159 
 
 Surface and Volume Properties
  Accessible surface: 526.75  Positive charged surface: 411.219  Negative charged surface: 110.398  Volume: 310
  Hydrophobic surface: 522.251  Hydrophilic surface: 4.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs02383113
NCID-ZINC04213866