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CHEMDIV-ZINC04669292

 MMsINC code: MMs00940796
Type: Neutral
Formula: C25H31N3O3
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)c1cc2ncn(c2cc1)C1CCCC1
InChI:   InChI=1/C25H31N3O3/c1-3-30-23-12-9-18(15-24(23)31-4-2)13-14-26-25(29)19-10-11-22-21(16-19)27-17-28(22)20-7-5-6-8-20/h9-12,15-17,20H,3-8,13-14H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.38519  SlogP: 5.01677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275368  Sterimol/B1: 2.48155  Sterimol/B2: 3.56115  Sterimol/B3: 4.11015
  Sterimol/B4: 8.47551  Sterimol/L: 23.7496 
 
 Surface and Volume Properties
  Accessible surface: 782.551  Positive charged surface: 545.458  Negative charged surface: 237.093  Volume: 424.875
  Hydrophobic surface: 652.752  Hydrophilic surface: 129.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.