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IBS-ZINC05307543

 MMsINC code: MMs01937923
Type: Neutral
Formula: C20H26N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C)C=1C)-c1ccccc1)CC
InChI:   InChI=1/C20H25N5/c1-4-23-10-12-24(13-11-23)20-15(2)16(3)22-19-18(14-21-25(19)20)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=130.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -3.95613  SlogP: 2.065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461245  Sterimol/B1: 3.09082  Sterimol/B2: 3.73075  Sterimol/B3: 3.76185
  Sterimol/B4: 6.61361  Sterimol/L: 19.1154 
 
 Surface and Volume Properties
  Accessible surface: 620.313  Positive charged surface: 451.053  Negative charged surface: 169.26  Volume: 354.125
  Hydrophobic surface: 543.797  Hydrophilic surface: 76.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01937924
IBS-ZINC05307543