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CHEMDIV-ZINC06920018

 MMsINC code: MMs01063065
Type: Ionized
Formula: C20H31N4O2+
SMILES:   O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCC[NH+]1CCCCC1CC
InChI:   InChI=1/C20H30N4O2/c1-3-16-7-4-5-11-24(16)12-6-10-21-20(26)15-8-9-18-17(13-15)22-19(25)14-23(18)2/h8-9,13,16H,3-7,10-12,14H2,1-2H3,(H,21,26)(H,22,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -3.16775  SlogP: 1.0422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570097  Sterimol/B1: 2.47891  Sterimol/B2: 3.86467  Sterimol/B3: 4.2187
  Sterimol/B4: 7.11409  Sterimol/L: 19.065 
 
 Surface and Volume Properties
  Accessible surface: 662.038  Positive charged surface: 510.867  Negative charged surface: 151.172  Volume: 372
  Hydrophobic surface: 506.965  Hydrophilic surface: 155.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01063064
CHEMDIV-ZINC06920018