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CHEMBRIDGE-ZINC02227842

 MMsINC code: MMs00704918
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C1CCCc2nc(ncc12)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C19H22N4O/c24-18-8-4-7-17-16(18)13-20-19(21-17)23-11-9-22(10-12-23)14-15-5-2-1-3-6-15/h1-3,5-6,13H,4,7-12,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.35691  SlogP: 2.58417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060758  Sterimol/B1: 2.66056  Sterimol/B2: 3.06859  Sterimol/B3: 4.4791
  Sterimol/B4: 6.56849  Sterimol/L: 17.0826 
 
 Surface and Volume Properties
  Accessible surface: 586.433  Positive charged surface: 435.272  Negative charged surface: 151.16  Volume: 319.125
  Hydrophobic surface: 511.441  Hydrophilic surface: 74.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00704919
CHEMBRIDGE-ZINC02227842