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CHEMDIV-ZINC06785317

 MMsINC code: MMs01023232
Type: Ionized
Formula: C19H29N4O2+
SMILES:   O=C1Nc2cc(ccc2NC1C(C)C)C(=O)NCCC[NH+]1CCCC1
InChI:   InChI=1/C19H28N4O2/c1-13(2)17-19(25)22-16-12-14(6-7-15(16)21-17)18(24)20-8-5-11-23-9-3-4-10-23/h6-7,12-13,17,21H,3-5,8-11H2,1-2H3,(H,20,24)(H,22,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -3.0368  SlogP: 0.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361704  Sterimol/B1: 3.55779  Sterimol/B2: 3.78425  Sterimol/B3: 3.8281
  Sterimol/B4: 4.40641  Sterimol/L: 21.2086 
 
 Surface and Volume Properties
  Accessible surface: 648.134  Positive charged surface: 494.164  Negative charged surface: 153.97  Volume: 354.625
  Hydrophobic surface: 466.617  Hydrophilic surface: 181.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs01023231
CHEMDIV-ZINC06785317