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CHEMDIV-ZINC04669085

 MMsINC code: MMs00940741
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(NCC(CN1CCC(CC1)C)C)c1cc(nc2c1cccc2)-c1ncccc1
InChI:   InChI=1/C25H30N4O/c1-18-10-13-29(14-11-18)17-19(2)16-27-25(30)21-15-24(23-9-5-6-12-26-23)28-22-8-4-3-7-20(21)22/h3-9,12,15,18-19H,10-11,13-14,16-17H2,1-2H3,(H,27,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -4.79619  SlogP: 4.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256033  Sterimol/B1: 2.98154  Sterimol/B2: 4.23673  Sterimol/B3: 6.01924
  Sterimol/B4: 8.06689  Sterimol/L: 19.4412 
 
 Surface and Volume Properties
  Accessible surface: 740.349  Positive charged surface: 514.126  Negative charged surface: 219.989  Volume: 412.375
  Hydrophobic surface: 632.797  Hydrophilic surface: 107.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00940742
CHEMDIV-ZINC04669085