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PUBCHEM-ZINC05312037

 MMsINC code: MMs03237468
Type: Neutral
Formula: C20H24N2
SMILES:   N1(CC2C(c3c1cccc3)c1c(N(C2)CC)cccc1)CC
InChI:   InChI=1/C20H24N2/c1-3-21-13-15-14-22(4-2)19-12-8-6-10-17(19)20(15)16-9-5-7-11-18(16)21/h5-12,15,20H,3-4,13-14H2,1-2H3/t15-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -3.94562  SlogP: 4.1145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807602  Sterimol/B1: 2.54424  Sterimol/B2: 2.96984  Sterimol/B3: 3.57591
  Sterimol/B4: 8.3951  Sterimol/L: 12.7856 
 
 Surface and Volume Properties
  Accessible surface: 536.471  Positive charged surface: 363.183  Negative charged surface: 173.289  Volume: 308.125
  Hydrophobic surface: 469.93  Hydrophilic surface: 66.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.