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PUBCHEM-ZINC02114821

 MMsINC code: MMs02873390
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1c1cccnc1
InChI:   InChI=1/C25H25N3O3/c1-31-20-13-11-18(12-14-20)24(29)27-22-9-3-2-8-21(22)25(30)28-16-5-4-10-23(28)19-7-6-15-26-17-19/h2-3,6-9,11-15,17,23H,4-5,10,16H2,1H3,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.7093  SlogP: 4.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206527  Sterimol/B1: 3.40592  Sterimol/B2: 3.59994  Sterimol/B3: 6.77465
  Sterimol/B4: 9.14669  Sterimol/L: 14.9122 
 
 Surface and Volume Properties
  Accessible surface: 672.079  Positive charged surface: 460.897  Negative charged surface: 211.182  Volume: 402.375
  Hydrophobic surface: 614.374  Hydrophilic surface: 57.705
 
 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: no related molecules available.