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PUBCHEM-ZINC05651664

 MMsINC code: MMs03337863
Type: Neutral
Formula: C20H24N2O
SMILES:   O=C1N(c2c(cccc2)C1(CC)c1ccccc1)CCNCC
InChI:   InChI=1/C20H24N2O/c1-3-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)22(19(20)23)15-14-21-4-2/h5-13,21H,3-4,14-15H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -4.11845  SlogP: 3.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150721  Sterimol/B1: 2.5659  Sterimol/B2: 5.0259  Sterimol/B3: 6.03957
  Sterimol/B4: 6.48799  Sterimol/L: 16.3525 
 
 Surface and Volume Properties
  Accessible surface: 572.883  Positive charged surface: 373.296  Negative charged surface: 199.587  Volume: 326.5
  Hydrophobic surface: 489.772  Hydrophilic surface: 83.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs03337864
PUBCHEM-ZINC05651664