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CHEMDIV-ZINC02468732

 MMsINC code: MMs00878940
Type: Ionized
Formula: C28H36N5O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCC[NH+]1CCN(CC1)C)c1c2c(n(c1)C)
cccc2
InChI:   InChI=1/C28H35N5O2/c1-30-15-17-33(18-16-30)14-8-13-29-27(34)25-21-10-4-5-11-22(21)28(35)32(3)26(25)23-19-31(2)24-12-7-6-9-20(23)24/h4-7,9-12,19,25-26H,8,13-18H2,1-3H3,(H,29,34)/p+1/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.629 g/mol  logS: -3.72983  SlogP: 1.8801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751342  Sterimol/B1: 3.37158  Sterimol/B2: 6.16763  Sterimol/B3: 6.65525
  Sterimol/B4: 7.205  Sterimol/L: 20.9599 
 
 Surface and Volume Properties
  Accessible surface: 815.783  Positive charged surface: 624.883  Negative charged surface: 188.02  Volume: 488.875
  Hydrophobic surface: 726.345  Hydrophilic surface: 89.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00878939
CHEMDIV-ZINC02468732