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CHEMBRIDGE-ZINC02214334

 MMsINC code: MMs00704574
Type: Ionized
Formula: C20H26N5+
SMILES:   [NH+]1(CCCCC1)CCn1c2c(nc1NCc1ccncc1)cccc2
InChI:   InChI=1/C20H25N5/c1-4-12-24(13-5-1)14-15-25-19-7-3-2-6-18(19)23-20(25)22-16-17-8-10-21-11-9-17/h2-3,6-11H,1,4-5,12-16H2,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -3.2342  SlogP: 2.645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112074  Sterimol/B1: 2.47193  Sterimol/B2: 3.16101  Sterimol/B3: 4.04546
  Sterimol/B4: 12.581  Sterimol/L: 13.1505 
 
 Surface and Volume Properties
  Accessible surface: 637.533  Positive charged surface: 479.217  Negative charged surface: 158.316  Volume: 353
  Hydrophobic surface: 560.987  Hydrophilic surface: 76.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00704572
CHEMBRIDGE-ZINC02214334