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CHEMDIV-ZINC04569080

 MMsINC code: MMs00937928
Type: Neutral
Formula: C20H30N2O
SMILES:   O=C(NC1CCCC1)C(N1CC(CC(C1)C)C)c1ccccc1
InChI:   InChI=1/C20H30N2O/c1-15-12-16(2)14-22(13-15)19(17-8-4-3-5-9-17)20(23)21-18-10-6-7-11-18/h3-5,8-9,15-16,18-19H,6-7,10-14H2,1-2H3,(H,21,23)/t15-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.473 g/mol  logS: -3.54251  SlogP: 3.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973779  Sterimol/B1: 2.03756  Sterimol/B2: 3.43596  Sterimol/B3: 3.78916
  Sterimol/B4: 11.1768  Sterimol/L: 15.2503 
 
 Surface and Volume Properties
  Accessible surface: 603.963  Positive charged surface: 435.5  Negative charged surface: 168.462  Volume: 339.25
  Hydrophobic surface: 540.052  Hydrophilic surface: 63.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00937929
CHEMDIV-ZINC04569080