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CHEMDIV-ZINC06942025

 MMsINC code: MMs01066449
Type: Neutral
Formula: C25H34N2O3
SMILES:   O(C(=O)c1cc(n(CC2CCC(CC2)C(=O)Nc2ccc(cc2C)C)c1C)C)CC
InChI:   InChI=1/C25H34N2O3/c1-6-30-25(29)22-14-18(4)27(19(22)5)15-20-8-10-21(11-9-20)24(28)26-23-12-7-16(2)13-17(23)3/h7,12-14,20-21H,6,8-11,15H2,1-5H3,(H,26,28)/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -4.47738  SlogP: 5.60998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735632  Sterimol/B1: 2.18252  Sterimol/B2: 3.71055  Sterimol/B3: 4.56713
  Sterimol/B4: 8.20674  Sterimol/L: 20.9835 
 
 Surface and Volume Properties
  Accessible surface: 728.527  Positive charged surface: 495.725  Negative charged surface: 232.801  Volume: 428.25
  Hydrophobic surface: 647.524  Hydrophilic surface: 81.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.