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CHEMDIV-ZINC02912618

 MMsINC code: MMs00889639
Type: Ionized
Formula: C19H27N4O3+
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCC[NH+]1CCOCC1)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)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -3.19045  SlogP: 0.0755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416645  Sterimol/B1: 2.99955  Sterimol/B2: 3.38152  Sterimol/B3: 3.84059
  Sterimol/B4: 8.84883  Sterimol/L: 18.1698 
 
 Surface and Volume Properties
  Accessible surface: 653.321  Positive charged surface: 516.182  Negative charged surface: 137.14  Volume: 353.625
  Hydrophobic surface: 533.14  Hydrophilic surface: 120.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00889638
CHEMDIV-ZINC02912618