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CHEMDIV-ZINC00133499

 MMsINC code: MMs00834288
Type: Neutral
Formula: C19H24N4O2
SMILES:   O(C)c1ccc(cc1NC(=O)CN1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C19H24N4O2/c1-15-6-7-17(25-2)16(13-15)21-19(24)14-22-9-11-23(12-10-22)18-5-3-4-8-20-18/h3-8,13H,9-12,14H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -2.93287  SlogP: 2.15932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281545  Sterimol/B1: 2.07186  Sterimol/B2: 3.36989  Sterimol/B3: 3.5334
  Sterimol/B4: 8.37808  Sterimol/L: 18.6157 
 
 Surface and Volume Properties
  Accessible surface: 626.868  Positive charged surface: 484.473  Negative charged surface: 142.395  Volume: 335.875
  Hydrophobic surface: 563.841  Hydrophilic surface: 63.027
 
 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


MMs00834289
CHEMDIV-ZINC00133499