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CHEMDIV-ZINC04669138

 MMsINC code: MMs00940762
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(NCCCN1CCCCC1CC)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C25H30N4O/c1-2-20-10-5-6-15-29(20)16-8-14-27-25(30)22-17-24(19-9-7-13-26-18-19)28-23-12-4-3-11-21(22)23/h3-4,7,9,11-13,17-18,20H,2,5-6,8,10,14-16H2,1H3,(H,27,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -4.63938  SlogP: 4.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289437  Sterimol/B1: 2.25934  Sterimol/B2: 4.80272  Sterimol/B3: 4.98021
  Sterimol/B4: 9.32527  Sterimol/L: 18.193 
 
 Surface and Volume Properties
  Accessible surface: 734.412  Positive charged surface: 513.509  Negative charged surface: 209.423  Volume: 413.75
  Hydrophobic surface: 642.371  Hydrophilic surface: 92.041
 
 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


MMs00940763
CHEMDIV-ZINC04669138