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CHEMDIV-ZINC04192996

 MMsINC code: MMs00931933
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C)c1cc(N2CCN(CC2)C(=O)CN2C(=O)C3C(C4CCC3C=C4)C2=O)ccc1
InChI:   InChI=1/C23H27N3O4/c1-30-18-4-2-3-17(13-18)24-9-11-25(12-10-24)19(27)14-26-22(28)20-15-5-6-16(8-7-15)21(20)23(26)29/h2-6,13,15-16,20-21H,7-12,14H2,1H3/t15-,16+,20-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=204.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.04068  SlogP: 1.541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537597  Sterimol/B1: 2.38574  Sterimol/B2: 3.19593  Sterimol/B3: 5.23975
  Sterimol/B4: 5.47967  Sterimol/L: 20.7828 
 
 Surface and Volume Properties
  Accessible surface: 678.806  Positive charged surface: 487.075  Negative charged surface: 191.731  Volume: 385.5
  Hydrophobic surface: 528.535  Hydrophilic surface: 150.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.