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NCID-ZINC01558412

 MMsINC code: MMs02221380
Type: Neutral
Formula: C18H27N3O
SMILES:   OC(C)(c1[nH]c2c(cccc2)c1CN(C)C)C1CCNCC1
InChI:   InChI=1/C18H27N3O/c1-18(22,13-8-10-19-11-9-13)17-15(12-21(2)3)14-6-4-5-7-16(14)20-17/h4-7,13,19-20,22H,8-12H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -2.19303  SlogP: 3.0145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119044  Sterimol/B1: 3.46565  Sterimol/B2: 3.79178  Sterimol/B3: 4.33344
  Sterimol/B4: 7.95136  Sterimol/L: 13.7739 
 
 Surface and Volume Properties
  Accessible surface: 536.062  Positive charged surface: 416.323  Negative charged surface: 116.468  Volume: 314
  Hydrophobic surface: 452.57  Hydrophilic surface: 83.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02221381
NCID-ZINC01558412