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CHEMDIV-ZINC04767661

 MMsINC code: MMs00952952
Type: Ionized
Formula: C26H28N5O3+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)CCNC(=O)C=2C=CC=3N(C=2)C(=O)c2c(N=3)
cccc2)cc1
InChI:   InChI=1/C26H27N5O3/c1-34-21-9-7-20(8-10-21)30-16-14-29(15-17-30)13-12-27-25(32)19-6-11-24-28-23-5-3-2-4-22(23)26(33)31(24)18-19/h2-11,18H,12-17H2,1H3,(H,27,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.542 g/mol  logS: -4.98932  SlogP: 1.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200111  Sterimol/B1: 2.38778  Sterimol/B2: 3.28048  Sterimol/B3: 4.94289
  Sterimol/B4: 5.87102  Sterimol/L: 26.4693 
 
 Surface and Volume Properties
  Accessible surface: 780.217  Positive charged surface: 539.454  Negative charged surface: 240.763  Volume: 446.625
  Hydrophobic surface: 636.756  Hydrophilic surface: 143.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00952951
CHEMDIV-ZINC04767661