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IFLAB-ZINC05043482

 MMsINC code: MMs02069822
Type: Neutral
Formula: C24H39N3O2
SMILES:   O=C(NC(C(=O)N1CCN(CC1)C)C12CC3CC(C1)CC(C2)C3)C1CCCCC1
InChI:   InChI=1/C24H39N3O2/c1-26-7-9-27(10-8-26)23(29)21(25-22(28)20-5-3-2-4-6-20)24-14-17-11-18(15-24)13-19(12-17)16-24/h17-21H,2-16H2,1H3,(H,25,28)/t17-,18+,19-,21-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=111.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.595 g/mol  logS: -5.44866  SlogP: 3.0419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149338  Sterimol/B1: 2.25456  Sterimol/B2: 2.86889  Sterimol/B3: 4.98636
  Sterimol/B4: 10.7972  Sterimol/L: 15.6391 
 
 Surface and Volume Properties
  Accessible surface: 662.164  Positive charged surface: 563.561  Negative charged surface: 98.6031  Volume: 410.5
  Hydrophobic surface: 621.177  Hydrophilic surface: 40.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02069823
IFLAB-ZINC05043482