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IBS-ZINC04863056

 MMsINC code: MMs01902638
Type: Ionized
Formula: C19H27N4O+
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CC[NH+](C(C)C)C(C)C
InChI:   InChI=1/C19H26N4O/c1-12(2)23(13(3)4)9-8-22-11-20-17-15-10-14(5)6-7-16(15)21-18(17)19(22)24/h6-7,10-13,21H,8-9H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -4.08082  SlogP: 2.29362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600602  Sterimol/B1: 2.7232  Sterimol/B2: 3.58231  Sterimol/B3: 4.74385
  Sterimol/B4: 5.34544  Sterimol/L: 17.626 
 
 Surface and Volume Properties
  Accessible surface: 609.694  Positive charged surface: 403.763  Negative charged surface: 200.401  Volume: 342.75
  Hydrophobic surface: 440.139  Hydrophilic surface: 169.555
 
 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:


MMs01902637
IBS-ZINC04863056