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NIH-ZINC04056994

 MMsINC code: MMs02529618
Type: Neutral
Formula: C25H28N4O2
SMILES:   O(C)c1ccc(N2CCN(CC2)C(CNC(=O)c2ccccc2)c2cccnc2)cc1
InChI:   InChI=1/C25H28N4O2/c1-31-23-11-9-22(10-12-23)28-14-16-29(17-15-28)24(21-8-5-13-26-18-21)19-27-25(30)20-6-3-2-4-7-20/h2-13,18,24H,14-17,19H2,1H3,(H,27,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -3.85963  SlogP: 3.479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313378  Sterimol/B1: 2.76252  Sterimol/B2: 4.07037  Sterimol/B3: 4.47757
  Sterimol/B4: 6.67235  Sterimol/L: 22.5577 
 
 Surface and Volume Properties
  Accessible surface: 713.94  Positive charged surface: 493.666  Negative charged surface: 220.274  Volume: 417.25
  Hydrophobic surface: 637.433  Hydrophilic surface: 76.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02529619
NIH-ZINC04056994