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CHEMDIV-ZINC02242433

 MMsINC code: MMs00872380
Type: Ionized
Formula: C20H30N7O+
SMILES:   O1CC[NH+](CC1)CCN1CNC(=NC1)Nc1nc(c2cc(ccc2n1)CC)C
InChI:   InChI=1/C20H29N7O/c1-3-16-4-5-18-17(12-16)15(2)23-20(24-18)25-19-21-13-27(14-22-19)7-6-26-8-10-28-11-9-26/h4-5,12H,3,6-11,13-14H2,1-2H3,(H2,21,22,23,24,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.508 g/mol  logS: -3.79948  SlogP: 0.00379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276742  Sterimol/B1: 2.33031  Sterimol/B2: 2.45042  Sterimol/B3: 4.68865
  Sterimol/B4: 7.96031  Sterimol/L: 20.5108 
 
 Surface and Volume Properties
  Accessible surface: 710.878  Positive charged surface: 574.18  Negative charged surface: 131.262  Volume: 386.875
  Hydrophobic surface: 535.181  Hydrophilic surface: 175.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00872379
CHEMDIV-ZINC02242433