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ANALYTICONDISCOVERY-ZINC04277893

 MMsINC code: MMs00035434
Type: Neutral
Formula: C25H43N5O4
SMILES:   O=C(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)NC(C)C)C1CCCCC1
InChI:   InChI=1/C25H43N5O4/c1-17(2)27-25(34)29-13-14-30(24(33)19-11-7-4-8-12-19)21(16-29)23(32)28-20(22(26)31)15-18-9-5-3-6-10-18/h17-21H,3-16H2,1-2H3,(H2,26,31)(H,27,34)(H,28,32)/t20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=111.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.65 g/mol  logS: -5.67687  SlogP: 2.138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754576  Sterimol/B1: 2.24802  Sterimol/B2: 2.41329  Sterimol/B3: 5.56858
  Sterimol/B4: 12.6524  Sterimol/L: 17.8481 
 
 Surface and Volume Properties
  Accessible surface: 783.971  Positive charged surface: 611.891  Negative charged surface: 172.081  Volume: 475.375
  Hydrophobic surface: 600.479  Hydrophilic surface: 183.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.