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ANALYTICONDISCOVERY-ZINC04277882

 MMsINC code: MMs00035421
Type: Neutral
Formula: C23H39N5O4
SMILES:   O=C(NC(CC1CCCCC1)C(=O)N)C1N(CCN(C1)C(=O)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H39N5O4/c1-16(29)27-12-13-28(23(32)25-18-10-6-3-7-11-18)20(15-27)22(31)26-19(21(24)30)14-17-8-4-2-5-9-17/h17-20H,2-15H2,1H3,(H2,24,30)(H,25,32)(H,26,31)/t19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=95.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.596 g/mol  logS: -4.64643  SlogP: 1.5019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195219  Sterimol/B1: 3.51485  Sterimol/B2: 5.79127  Sterimol/B3: 5.86346
  Sterimol/B4: 8.51726  Sterimol/L: 16.3398 
 
 Surface and Volume Properties
  Accessible surface: 715.72  Positive charged surface: 549.165  Negative charged surface: 166.555  Volume: 442.875
  Hydrophobic surface: 550.603  Hydrophilic surface: 165.117
 
 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.