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NIH-ZINC04004865

 MMsINC code: MMs02526808
Type: Neutral
Formula: C25H29N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCOCC)CN(Cc1ccccc1)Cc1ccccc1)C
InChI:   InChI=1/C25H29N5O3/c1-3-33-15-14-30-21(26-23-22(30)24(31)27-25(32)28(23)2)18-29(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-13H,3,14-18H2,1-2H3,(H,27,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.539 g/mol  logS: -4.50324  SlogP: 4.4872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182728  Sterimol/B1: 3.93952  Sterimol/B2: 4.85917  Sterimol/B3: 6.04297
  Sterimol/B4: 8.07855  Sterimol/L: 15.5298 
 
 Surface and Volume Properties
  Accessible surface: 713.302  Positive charged surface: 488.975  Negative charged surface: 224.328  Volume: 436.875
  Hydrophobic surface: 549.442  Hydrophilic surface: 163.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02526809
NIH-ZINC04004865