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PUBCHEM-ZINC01846081

 MMsINC code: MMs02824011
Type: Neutral
Formula: C25H32N4O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3C)c(ncc1)NCCCN(CC)CC)C
InChI:   InChI=1/C25H32N4O/c1-6-29(7-2)14-8-12-26-25-23-17(4)22-20-15-18(30-5)9-10-21(20)28-24(22)16(3)19(23)11-13-27-25/h9-11,13,15,28H,6-8,12,14H2,1-5H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -5.68777  SlogP: 5.63854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363831  Sterimol/B1: 2.49461  Sterimol/B2: 5.02872  Sterimol/B3: 5.33025
  Sterimol/B4: 9.78124  Sterimol/L: 18.1232 
 
 Surface and Volume Properties
  Accessible surface: 725.404  Positive charged surface: 519.472  Negative charged surface: 185.029  Volume: 419.25
  Hydrophobic surface: 633.097  Hydrophilic surface: 92.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs02824012
PUBCHEM-ZINC01846081