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CHEMDIV-ZINC00212666

 MMsINC code: MMs00840953
Type: Neutral
Formula: C19H30N2O2
SMILES:   O1C(CN(CC1C)C1CCN(CC1)Cc1ccc(OC)cc1)C
InChI:   InChI=1/C19H30N2O2/c1-15-12-21(13-16(2)23-15)18-8-10-20(11-9-18)14-17-4-6-19(22-3)7-5-17/h4-7,15-16,18H,8-14H2,1-3H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -2.70288  SlogP: 3.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639962  Sterimol/B1: 2.16302  Sterimol/B2: 3.08383  Sterimol/B3: 4.49481
  Sterimol/B4: 7.40908  Sterimol/L: 18.1701 
 
 Surface and Volume Properties
  Accessible surface: 597.343  Positive charged surface: 475.841  Negative charged surface: 121.502  Volume: 336.5
  Hydrophobic surface: 527.375  Hydrophilic surface: 69.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00840954
CHEMDIV-ZINC00212666