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COMGENEX-ZINC04407370

 MMsINC code: MMs01136739
Type: Neutral
Formula: C20H30N2O3
SMILES:   O(CC(O)CN(Cc1n(ccc1)Cc1ccccc1C)CCOC)C
InChI:   InChI=1/C20H30N2O3/c1-17-7-4-5-8-18(17)13-22-10-6-9-19(22)14-21(11-12-24-2)15-20(23)16-25-3/h4-10,20,23H,11-16H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.471 g/mol  logS: -2.07104  SlogP: 2.83332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206424  Sterimol/B1: 2.68455  Sterimol/B2: 4.92538  Sterimol/B3: 5.45934
  Sterimol/B4: 5.50412  Sterimol/L: 16.1474 
 
 Surface and Volume Properties
  Accessible surface: 591.118  Positive charged surface: 450.559  Negative charged surface: 140.559  Volume: 363.75
  Hydrophobic surface: 519.101  Hydrophilic surface: 72.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01136740
COMGENEX-ZINC04407370