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CHEMDIV-ZINC04799653

 MMsINC code: MMs00957678
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O(C)c1ccc(cc1)CCC(=O)Nc1cc2c(nc(N3CC[NH+](CC3)C)cc2C)cc1
InChI:   InChI=1/C25H30N4O2/c1-18-16-24(29-14-12-28(2)13-15-29)27-23-10-7-20(17-22(18)23)26-25(30)11-6-19-4-8-21(31-3)9-5-19/h4-5,7-10,16-17H,6,11-15H2,1-3H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -4.67211  SlogP: 2.45779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288619  Sterimol/B1: 2.26365  Sterimol/B2: 3.35113  Sterimol/B3: 3.88061
  Sterimol/B4: 7.38142  Sterimol/L: 24.7243 
 
 Surface and Volume Properties
  Accessible surface: 768.098  Positive charged surface: 581.797  Negative charged surface: 181.03  Volume: 431
  Hydrophobic surface: 638.079  Hydrophilic surface: 130.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00957677
CHEMDIV-ZINC04799653