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CHEMDIV-ZINC04176491

 MMsINC code: MMs00930819
Type: Ionized
Formula: C25H35N6O3+
SMILES:   O=C(N)C1CCN(CC1)C(=O)CCC(=O)Nc1cc2c(nc(N3CC[NH+](CC3)C)cc2C)
cc1
InChI:   InChI=1/C25H34N6O3/c1-17-15-22(30-13-11-29(2)12-14-30)28-21-4-3-19(16-20(17)21)27-23(32)5-6-24(33)31-9-7-18(8-10-31)25(26)34/h3-4,15-16,18H,5-14H2,1-2H3,(H2,26,34)(H,27,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.594 g/mol  logS: -3.32828  SlogP: 0.32052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287277  Sterimol/B1: 2.35742  Sterimol/B2: 2.36009  Sterimol/B3: 5.9409
  Sterimol/B4: 7.46633  Sterimol/L: 24.1204 
 
 Surface and Volume Properties
  Accessible surface: 809.562  Positive charged surface: 627.886  Negative charged surface: 176.427  Volume: 464
  Hydrophobic surface: 553.994  Hydrophilic surface: 255.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs00930818
CHEMDIV-ZINC04176491