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IBS-ZINC02304958

 MMsINC code: MMs01828199
Type: Ionized
Formula: C28H28N5O+
SMILES:   O(C)c1cc2c3ncnc(N4CC[NH+](CC4)C(c4ccccc4)c4ccccc4)c3[nH]c2cc
1
InChI:   InChI=1/C28H27N5O/c1-34-22-12-13-24-23(18-22)25-26(31-24)28(30-19-29-25)33-16-14-32(15-17-33)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,27,31H,14-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.566 g/mol  logS: -6.24031  SlogP: 3.7097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677575  Sterimol/B1: 4.03339  Sterimol/B2: 5.24543  Sterimol/B3: 5.2844
  Sterimol/B4: 7.764  Sterimol/L: 20.8125 
 
 Surface and Volume Properties
  Accessible surface: 758.868  Positive charged surface: 518.015  Negative charged surface: 235.569  Volume: 451.625
  Hydrophobic surface: 655.822  Hydrophilic surface: 103.046
 
 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: 0
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Parent related molecule:


MMs01828198
IBS-ZINC02304958