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CHEMDIV-ZINC04564885

 MMsINC code: MMs00937838
Type: Neutral
Formula: C19H26N4O2
SMILES:   O(CCNC(=O)c1c2c(cccc2)c(nc1)N1CCN(CC1)CC)C
InChI:   InChI=1/C19H26N4O2/c1-3-22-9-11-23(12-10-22)18-16-7-5-4-6-15(16)17(14-21-18)19(24)20-8-13-25-2/h4-7,14H,3,8-13H2,1-2H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -2.906  SlogP: 1.7529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462307  Sterimol/B1: 2.61774  Sterimol/B2: 2.98101  Sterimol/B3: 4.62263
  Sterimol/B4: 9.37607  Sterimol/L: 18.0995 
 
 Surface and Volume Properties
  Accessible surface: 639.556  Positive charged surface: 512.659  Negative charged surface: 116.573  Volume: 344.125
  Hydrophobic surface: 560.935  Hydrophilic surface: 78.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00937839
CHEMDIV-ZINC04564885