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PUBCHEM-ZINC03739587

 MMsINC code: MMs03065869
Type: Neutral
Formula: C20H24N2O
SMILES:   O(C)c1ccccc1-c1[nH]c2c(cc(cc2)C)c1CCCCN
InChI:   InChI=1/C20H24N2O/c1-14-10-11-18-17(13-14)15(7-5-6-12-21)20(22-18)16-8-3-4-9-19(16)23-2/h3-4,8-11,13,22H,5-7,12,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -4.72419  SlogP: 4.43329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213822  Sterimol/B1: 4.55097  Sterimol/B2: 5.12052  Sterimol/B3: 5.18101
  Sterimol/B4: 7.07328  Sterimol/L: 14.6599 
 
 Surface and Volume Properties
  Accessible surface: 603.167  Positive charged surface: 431.734  Negative charged surface: 166.68  Volume: 327.375
  Hydrophobic surface: 510.791  Hydrophilic surface: 92.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03065870
PUBCHEM-ZINC03739587