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CHEMDIV-ZINC03049638

 MMsINC code: MMs00908408
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C)c1cc(OC)ccc1NC(=O)N(C(C)c1cccnc1)C1CCCCC1
InChI:   InChI=1/C22H29N3O3/c1-16(17-8-7-13-23-15-17)25(18-9-5-4-6-10-18)22(26)24-20-12-11-19(27-2)14-21(20)28-3/h7-8,11-16,18H,4-6,9-10H2,1-3H3,(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -3.73107  SlogP: 5.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126915  Sterimol/B1: 2.32079  Sterimol/B2: 3.67509  Sterimol/B3: 6.84786
  Sterimol/B4: 7.11035  Sterimol/L: 17.0404 
 
 Surface and Volume Properties
  Accessible surface: 638.981  Positive charged surface: 478.053  Negative charged surface: 160.928  Volume: 382.5
  Hydrophobic surface: 579.036  Hydrophilic surface: 59.945
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.