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CHEMBLOCK-ZINC04723387

 MMsINC code: MMs00573986
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1ccc(cc1)CN1C(=O)C(N2CCN(CC2)C\C=C\c2ccccc2)CC1=O
InChI:   InChI=1/C25H29N3O3/c1-31-22-11-9-21(10-12-22)19-28-24(29)18-23(25(28)30)27-16-14-26(15-17-27)13-5-8-20-6-3-2-4-7-20/h2-12,23H,13-19H2,1H3/b8-5+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.11181  SlogP: 2.9201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418027  Sterimol/B1: 2.53168  Sterimol/B2: 2.87499  Sterimol/B3: 5.30753
  Sterimol/B4: 6.30306  Sterimol/L: 23.3137 
 
 Surface and Volume Properties
  Accessible surface: 738.891  Positive charged surface: 516.601  Negative charged surface: 222.29  Volume: 419.25
  Hydrophobic surface: 643.173  Hydrophilic surface: 95.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00573987
CHEMBLOCK-ZINC04723387