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PUBCHEM-ZINC05963021

 MMsINC code: MMs03463362
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c2c(c1)ccc1c2cccc1
InChI:   InChI=1/C25H27N5O/c1-17(2)27-21-8-5-11-26-24(21)29-12-14-30(15-13-29)25(31)22-16-19-10-9-18-6-3-4-7-20(18)23(19)28-22/h3-11,16-17,27-28H,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -5.12031  SlogP: 4.4988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100958  Sterimol/B1: 3.11018  Sterimol/B2: 4.06312  Sterimol/B3: 5.77959
  Sterimol/B4: 7.96612  Sterimol/L: 17.7023 
 
 Surface and Volume Properties
  Accessible surface: 710.715  Positive charged surface: 463.988  Negative charged surface: 229.852  Volume: 408.875
  Hydrophobic surface: 610.013  Hydrophilic surface: 100.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.