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CHEMDIV-ZINC06942028

 MMsINC code: MMs01066451
Type: Neutral
Formula: C25H34N2O3
SMILES:   O(C(=O)c1cc(n(CC2CCC(CC2)C(=O)Nc2cc(C)c(cc2)C)c1C)C)CC
InChI:   InChI=1/C25H34N2O3/c1-6-30-25(29)23-14-18(4)27(19(23)5)15-20-8-10-21(11-9-20)24(28)26-22-12-7-16(2)17(3)13-22/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)=93.0411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -4.79083  SlogP: 5.60998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697193  Sterimol/B1: 2.14466  Sterimol/B2: 3.97469  Sterimol/B3: 5.3657
  Sterimol/B4: 9.18855  Sterimol/L: 21.3113 
 
 Surface and Volume Properties
  Accessible surface: 741.918  Positive charged surface: 508.793  Negative charged surface: 233.125  Volume: 426.5
  Hydrophobic surface: 646.571  Hydrophilic surface: 95.347
 
 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.