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PUBCHEM-ZINC03690217

 MMsINC code: MMs03043483
Type: Neutral
Formula: C20H24N2O
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2c(cccc2)c1CCCCN
InChI:   InChI=1/C20H24N2O/c1-2-23-16-12-10-15(11-13-16)20-18(8-5-6-14-21)17-7-3-4-9-19(17)22-20/h3-4,7,9-13,22H,2,5-6,8,14,21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -4.57748  SlogP: 4.51497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773027  Sterimol/B1: 3.04082  Sterimol/B2: 4.1669  Sterimol/B3: 4.9246
  Sterimol/B4: 8.14639  Sterimol/L: 16.8252 
 
 Surface and Volume Properties
  Accessible surface: 611.309  Positive charged surface: 422.031  Negative charged surface: 184.096  Volume: 328.625
  Hydrophobic surface: 489.42  Hydrophilic surface: 121.889
 
 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


MMs03043484
PUBCHEM-ZINC03690217