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PUBCHEM-ZINC05417033

 MMsINC code: MMs03262449
Type: Neutral
Formula: C24H25N5O
SMILES:   O(C)c1ccc(cc1)-c1nc(nc(N2CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -6.52921  SlogP: 3.7511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530842  Sterimol/B1: 2.16929  Sterimol/B2: 3.33094  Sterimol/B3: 3.85643
  Sterimol/B4: 13.5279  Sterimol/L: 17.3616 
 
 Surface and Volume Properties
  Accessible surface: 700.738  Positive charged surface: 493.123  Negative charged surface: 198.341  Volume: 399.25
  Hydrophobic surface: 609.529  Hydrophilic surface: 91.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03262450
PUBCHEM-ZINC05417033