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PUBCHEM-ZINC05814130

 MMsINC code: MMs03395058
Type: Neutral
Formula: C25H26N4
SMILES:   n1cnc2n(cc(c2c1CNC1CCCCC1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H26N4/c1-4-10-19(11-5-1)22-17-29(21-14-8-3-9-15-21)25-24(22)23(27-18-28-25)16-26-20-12-6-2-7-13-20/h1,3-5,8-11,14-15,17-18,20,26H,2,6-7,12-13,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -7.32351  SlogP: 5.7762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755889  Sterimol/B1: 2.18946  Sterimol/B2: 3.50494  Sterimol/B3: 4.10952
  Sterimol/B4: 9.36224  Sterimol/L: 18.6019 
 
 Surface and Volume Properties
  Accessible surface: 655.134  Positive charged surface: 443.46  Negative charged surface: 207.964  Volume: 392.5
  Hydrophobic surface: 576.045  Hydrophilic surface: 79.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03395059
PUBCHEM-ZINC05814130