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CHEMBLOCK-ZINC00052225

 MMsINC code: MMs00489634
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C(N1C2C(c3cc(ccc13)C)CN(CC2)C)C1CC1
InChI:   InChI=1/C17H22N2O/c1-11-3-6-15-13(9-11)14-10-18(2)8-7-16(14)19(15)17(20)12-4-5-12/h3,6,9,12,14,16H,4-5,7-8,10H2,1-2H3/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.57069  SlogP: 2.53932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180085  Sterimol/B1: 2.31379  Sterimol/B2: 3.38578  Sterimol/B3: 4.41558
  Sterimol/B4: 9.45391  Sterimol/L: 12.453 
 
 Surface and Volume Properties
  Accessible surface: 497.054  Positive charged surface: 370.924  Negative charged surface: 126.13  Volume: 280.25
  Hydrophobic surface: 436.951  Hydrophilic surface: 60.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00489635
CHEMBLOCK-ZINC00052225