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IBS-ZINC03985173

 MMsINC code: MMs01873359
Type: Neutral
Formula: C23H25N3O4
SMILES:   O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)NCCCn2ccnc2)C1=O
InChI:   InChI=1/C23H25N3O4/c1-14-16(3)29-20-12-21-19(11-18(14)20)15(2)17(23(28)30-21)5-6-22(27)25-7-4-9-26-10-8-24-13-26/h8,10-13H,4-7,9H2,1-3H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=70.5739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -5.46093  SlogP: 4.19174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421823  Sterimol/B1: 2.31787  Sterimol/B2: 3.69605  Sterimol/B3: 4.78864
  Sterimol/B4: 7.67595  Sterimol/L: 23.1858 
 
 Surface and Volume Properties
  Accessible surface: 723.36  Positive charged surface: 482.464  Negative charged surface: 235.09  Volume: 392.25
  Hydrophobic surface: 574.607  Hydrophilic surface: 148.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.