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PUBCHEM-ZINC04097951

 MMsINC code: MMs03090713
Type: Neutral
Formula: C20H28N2O
SMILES:   O=C1CC(CCC1C)C(NCCc1c2c([nH]c1)cccc2)(C)C
InChI:   InChI=1/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -3.05684  SlogP: 4.08387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661834  Sterimol/B1: 3.16331  Sterimol/B2: 3.995  Sterimol/B3: 4.42246
  Sterimol/B4: 5.18148  Sterimol/L: 18.0011 
 
 Surface and Volume Properties
  Accessible surface: 587.353  Positive charged surface: 386.067  Negative charged surface: 196.993  Volume: 332.5
  Hydrophobic surface: 447.859  Hydrophilic surface: 139.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03090714
PUBCHEM-ZINC04097951