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CHEMDIV-ZINC06771839

 MMsINC code: MMs01019410
Type: Neutral
Formula: C19H22N4O2
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)N1CCN(CC1)CC)cccc2
InChI:   InChI=1/C19H22N4O2/c1-3-22-8-10-23(11-9-22)19(25)16-12-14-17(21(16)2)13-6-4-5-7-15(13)20-18(14)24/h4-7,12H,3,8-11H2,1-2H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -3.00878  SlogP: 2.3947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053753  Sterimol/B1: 2.68725  Sterimol/B2: 3.1237  Sterimol/B3: 4.36842
  Sterimol/B4: 6.56912  Sterimol/L: 17.1639 
 
 Surface and Volume Properties
  Accessible surface: 575.843  Positive charged surface: 401.587  Negative charged surface: 174.255  Volume: 325.5
  Hydrophobic surface: 442.064  Hydrophilic surface: 133.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01019411
CHEMDIV-ZINC06771839