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ANALYTICONDISCOVERY-ZINC04277832

 MMsINC code: MMs00035369
Type: Ionized
Formula: C24H35N4O6+
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)C)C(=O)C1CC[NH2+]CC1)
C(OC)=O
InChI:   InChI=1/C24H34N4O6/c1-16(29)27-12-13-28(23(31)18-8-10-25-11-9-18)21(15-27)22(30)26-20(24(32)34-3)14-17-4-6-19(33-2)7-5-17/h4-7,18,20-21,25H,8-15H2,1-3H3,(H,26,30)/p+1/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.566 g/mol  logS: -2.3918  SlogP: -1.07183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734228  Sterimol/B1: 2.3386  Sterimol/B2: 3.63985  Sterimol/B3: 4.03557
  Sterimol/B4: 13.8939  Sterimol/L: 18.2153 
 
 Surface and Volume Properties
  Accessible surface: 763.79  Positive charged surface: 600.899  Negative charged surface: 162.891  Volume: 461.375
  Hydrophobic surface: 599.173  Hydrophilic surface: 164.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00035368
ANALYTICONDISCOVERY-ZINC04277832