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PUBCHEM-ZINC01996723

 MMsINC code: MMs02839620
Type: Neutral
Formula: C20H24N2O
SMILES:   O(C)c1cc2c3c(n(c2cc1)CC1N(CCCC1)C)cccc3
InChI:   InChI=1/C20H24N2O/c1-21-12-6-5-7-15(21)14-22-19-9-4-3-8-17(19)18-13-16(23-2)10-11-20(18)22/h3-4,8-11,13,15H,5-7,12,14H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -4.11789  SlogP: 4.5538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121441  Sterimol/B1: 2.31627  Sterimol/B2: 4.90603  Sterimol/B3: 5.49853
  Sterimol/B4: 6.80734  Sterimol/L: 14.6069 
 
 Surface and Volume Properties
  Accessible surface: 553.599  Positive charged surface: 400.999  Negative charged surface: 142.292  Volume: 322.5
  Hydrophobic surface: 541.169  Hydrophilic surface: 12.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02839621
PUBCHEM-ZINC01996723