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PUBCHEM-ZINC05417033

 MMsINC code: MMs03262450
Type: Ionized
Formula: C24H26N5O+
SMILES:   O(C)c1ccc(cc1)-c1nc(nc(N2CC[NH+](CC2)C)c1C#N)-c1ccc(cc1)C
InChI:   InChI=1/C24H25N5O/c1-17-4-6-19(7-5-17)23-26-22(18-8-10-20(30-3)11-9-18)21(16-25)24(27-23)29-14-12-28(2)13-15-29/h4-11H,12-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.506 g/mol  logS: -6.50482  SlogP: 2.334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642566  Sterimol/B1: 1.969  Sterimol/B2: 3.01245  Sterimol/B3: 3.91744
  Sterimol/B4: 13.6391  Sterimol/L: 17.3306 
 
 Surface and Volume Properties
  Accessible surface: 708.768  Positive charged surface: 517.606  Negative charged surface: 185.032  Volume: 407.625
  Hydrophobic surface: 579.951  Hydrophilic surface: 128.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Parent related molecule:


MMs03262449
PUBCHEM-ZINC05417033