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NIH-ZINC04014601

 MMsINC code: MMs02527146
Type: Ionized
Formula: C25H31N4O6+
SMILES:   O1CC[NH+](CC1)CCCN1C(C(C(=O)c2c(C)c([nH]c2C)C(OC)=O)=C(O)C1=
O)c1ncccc1
InChI:   InChI=1/C25H30N4O6/c1-15-18(16(2)27-20(15)25(33)34-3)22(30)19-21(17-7-4-5-8-26-17)29(24(32)23(19)31)10-6-9-28-11-13-35-14-12-28/h4-5,7-8,21,27,31H,6,9-14H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.545 g/mol  logS: -2.57586  SlogP: 0.79214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793955  Sterimol/B1: 2.64164  Sterimol/B2: 3.28114  Sterimol/B3: 6.79683
  Sterimol/B4: 9.55784  Sterimol/L: 21.8848 
 
 Surface and Volume Properties
  Accessible surface: 783.754  Positive charged surface: 583.827  Negative charged surface: 199.927  Volume: 460.375
  Hydrophobic surface: 587.075  Hydrophilic surface: 196.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs02527142
NIH-ZINC04014601