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NCID-ZINC01706356

 MMsINC code: MMs02334774
Type: Neutral
Formula: C19H25NO
SMILES:   OC(C(N(C)C)C)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C19H25NO/c1-13(20(2)3)19(21)18-12-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18/h6-7,10-13,19,21H,4-5,8-9H2,1-3H3/t13-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -5.13512  SlogP: 3.79754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813851  Sterimol/B1: 2.40286  Sterimol/B2: 4.52713  Sterimol/B3: 5.17614
  Sterimol/B4: 5.49853  Sterimol/L: 14.365 
 
 Surface and Volume Properties
  Accessible surface: 514.227  Positive charged surface: 372.421  Negative charged surface: 133.809  Volume: 297.75
  Hydrophobic surface: 463.094  Hydrophilic surface: 51.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02334775
NCID-ZINC01706356