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ANALYTICONDISCOVERY-ZINC03841677

 MMsINC code: MMs00028406
Type: Neutral
Formula: C25H34N2O3
SMILES:   O(Cc1cccnc1)c1cc(c2c(C(O)C(CC2)C(C(=O)N(CC)CC)C)c1C)C
InChI:   InChI=1/C25H34N2O3/c1-6-27(7-2)25(29)17(4)21-11-10-20-16(3)13-22(18(5)23(20)24(21)28)30-15-19-9-8-12-26-14-19/h8-9,12-14,17,21,24,28H,6-7,10-11,15H2,1-5H3/t17-,21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -3.93054  SlogP: 4.73961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429379  Sterimol/B1: 2.4248  Sterimol/B2: 3.50166  Sterimol/B3: 3.72078
  Sterimol/B4: 10.0473  Sterimol/L: 19.2473 
 
 Surface and Volume Properties
  Accessible surface: 708.553  Positive charged surface: 498.085  Negative charged surface: 210.468  Volume: 423.5
  Hydrophobic surface: 587.469  Hydrophilic surface: 121.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.