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CHEMDIV-ZINC04778504

 MMsINC code: MMs00953182
Type: Neutral
Formula: C25H39N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NC1CCN(CC1)Cc1ccccc1)C1CCC(CC1)C
InChI:   InChI=1/C25H39N3O2/c1-18(2)23(27-24(29)21-11-9-19(3)10-12-21)25(30)26-22-13-15-28(16-14-22)17-20-7-5-4-6-8-20/h4-8,18-19,21-23H,9-17H2,1-3H3,(H,26,30)(H,27,29)/t19-,21+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.606 g/mol  logS: -5.25434  SlogP: 4.0007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630038  Sterimol/B1: 2.33767  Sterimol/B2: 2.35862  Sterimol/B3: 5.13803
  Sterimol/B4: 10.0623  Sterimol/L: 18.1042 
 
 Surface and Volume Properties
  Accessible surface: 740.256  Positive charged surface: 545.189  Negative charged surface: 195.066  Volume: 437.5
  Hydrophobic surface: 641.924  Hydrophilic surface: 98.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00953183
CHEMDIV-ZINC04778504