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ASINEX-ZINC04988745

 MMsINC code: MMs00424557
Type: Ionized
Formula: C20H30N5O2+
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C(C)C)N1CC[NH+](CC1)CC
InChI:   InChI=1/C20H29N5O2/c1-4-24-9-11-25(12-10-24)20-22-17(13-18(26)23-20)19(27)21-16-7-5-15(6-8-16)14(2)3/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,27)(H,22,23,26)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.493 g/mol  logS: -3.86152  SlogP: 0.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418814  Sterimol/B1: 2.72975  Sterimol/B2: 2.81725  Sterimol/B3: 4.5938
  Sterimol/B4: 5.67918  Sterimol/L: 22.0175 
 
 Surface and Volume Properties
  Accessible surface: 690.359  Positive charged surface: 505.678  Negative charged surface: 184.681  Volume: 378
  Hydrophobic surface: 486.073  Hydrophilic surface: 204.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00424556
ASINEX-ZINC04988745