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NCID-ZINC05809113

 MMsINC code: MMs02499040
Type: Neutral
Formula: C17H18N2O3
SMILES:   O=C1n2c3C(N(C)C(Cc3c3c2cccc3)C(OC)=O)CC1
InChI:   InChI=1/C17H18N2O3/c1-18-13-7-8-15(20)19-12-6-4-3-5-10(12)11(16(13)19)9-14(18)17(21)22-2/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -2.80504  SlogP: 2.24137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184983  Sterimol/B1: 2.48865  Sterimol/B2: 4.38745  Sterimol/B3: 5.40607
  Sterimol/B4: 6.62475  Sterimol/L: 12.9073 
 
 Surface and Volume Properties
  Accessible surface: 498.636  Positive charged surface: 356.399  Negative charged surface: 136.352  Volume: 280.625
  Hydrophobic surface: 437.549  Hydrophilic surface: 61.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02499041
NCID-ZINC05809113