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PUBCHEM-ZINC02255992

 MMsINC code: MMs02884877
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C/1N(NC(=C)\C\1=C/c1c2c(n(c1)CN1CCN(CC1)C)cccc2)c1ccccc1
InChI:   InChI=1/C25H27N5O/c1-19-23(25(31)30(26-19)21-8-4-3-5-9-21)16-20-17-29(24-11-7-6-10-22(20)24)18-28-14-12-27(2)13-15-28/h3-11,16-17,26H,1,12-15,18H2,2H3/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -4.00623  SlogP: 3.5611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0848086  Sterimol/B1: 2.21454  Sterimol/B2: 2.532  Sterimol/B3: 5.81751
  Sterimol/B4: 10.0868  Sterimol/L: 19.6918 
 
 Surface and Volume Properties
  Accessible surface: 711.619  Positive charged surface: 481  Negative charged surface: 226.8  Volume: 410.75
  Hydrophobic surface: 626.869  Hydrophilic surface: 84.75
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02884878
PUBCHEM-ZINC02255992