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CHEMDIV-ZINC00246248

 MMsINC code: MMs00845750
Type: Neutral
Formula: C19H30N2O
SMILES:   O=C(NC1CCCCC1)C(N(CC)CC)c1ccc(cc1)C
InChI:   InChI=1/C19H30N2O/c1-4-21(5-2)18(16-13-11-15(3)12-14-16)19(22)20-17-9-7-6-8-10-17/h11-14,17-18H,4-10H2,1-3H3,(H,20,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.462 g/mol  logS: -4.02838  SlogP: 3.92232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101659  Sterimol/B1: 2.49558  Sterimol/B2: 2.86224  Sterimol/B3: 4.49527
  Sterimol/B4: 9.13602  Sterimol/L: 14.5362 
 
 Surface and Volume Properties
  Accessible surface: 572.713  Positive charged surface: 429.568  Negative charged surface: 143.145  Volume: 329.125
  Hydrophobic surface: 519.241  Hydrophilic surface: 53.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00845751
CHEMDIV-ZINC00246248