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KEYORGANICS-ZINC04003181

 MMsINC code: MMs02115877
Type: Neutral
Formula: C19H22N4O
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(n1)cc(N1CCN(CC1)C)cc2
InChI:   InChI=1/C19H22N4O/c1-22-8-10-23(11-9-22)15-6-7-17-18(13-15)21-19(20-17)14-4-3-5-16(12-14)24-2/h3-7,12-13H,8-11H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -4.51476  SlogP: 2.9903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121647  Sterimol/B1: 2.79125  Sterimol/B2: 3.32269  Sterimol/B3: 3.57167
  Sterimol/B4: 6.26342  Sterimol/L: 19.3166 
 
 Surface and Volume Properties
  Accessible surface: 596.669  Positive charged surface: 451.913  Negative charged surface: 144.756  Volume: 322.875
  Hydrophobic surface: 536.122  Hydrophilic surface: 60.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02115878
KEYORGANICS-ZINC04003181