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CHEMDIV-ZINC02912618

 MMsINC code: MMs00889638
Type: Neutral
Formula: C19H26N4O3
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCCN1CCOCC1)cccc2
InChI:   InChI=1/C19H26N4O3/c24-18(20-7-9-22-10-12-25-13-11-22)15-4-3-8-23(14-15)19-21-16-5-1-2-6-17(16)26-19/h1-2,5-6,15H,3-4,7-14H2,(H,20,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.442 g/mol  logS: -3.21484  SlogP: 1.4926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457245  Sterimol/B1: 3.16375  Sterimol/B2: 3.66467  Sterimol/B3: 4.06158
  Sterimol/B4: 9.31713  Sterimol/L: 17.949 
 
 Surface and Volume Properties
  Accessible surface: 652.871  Positive charged surface: 501.711  Negative charged surface: 151.16  Volume: 347.75
  Hydrophobic surface: 549.541  Hydrophilic surface: 103.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00889639
CHEMDIV-ZINC02912618