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PUBCHEM-ZINC00281068

 MMsINC code: MMs02650062
Type: Neutral
Formula: C18H18N2O2
SMILES:   O(C)c1cccc(C2NCCc3c2[nH]c2c3cccc2)c1O
InChI:   InChI=1/C18H18N2O2/c1-22-15-8-4-6-13(18(15)21)16-17-12(9-10-19-16)11-5-2-3-7-14(11)20-17/h2-8,16,19-21H,9-10H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -3.2084  SlogP: 3.21267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993413  Sterimol/B1: 3.85085  Sterimol/B2: 3.85938  Sterimol/B3: 4.26035
  Sterimol/B4: 7.34573  Sterimol/L: 14.6527 
 
 Surface and Volume Properties
  Accessible surface: 524.096  Positive charged surface: 366.473  Negative charged surface: 152.909  Volume: 286.625
  Hydrophobic surface: 452  Hydrophilic surface: 72.096
 
 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


MMs02650063
PUBCHEM-ZINC00281068