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IBS-ZINC02108451

 MMsINC code: MMs01786995
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1Nc2c(cccc2)C12N1C(C3C2C(=O)N(c2cccc(C)c2C)C3=O)CCC1
InChI:   InChI=1/C24H23N3O3/c1-13-7-5-10-17(14(13)2)27-21(28)19-18-11-6-12-26(18)24(20(19)22(27)29)15-8-3-4-9-16(15)25-23(24)30/h3-5,7-10,18-20H,6,11-12H2,1-2H3,(H,25,30)/t18-,19+,20-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=171.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.88242  SlogP: 3.04614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166857  Sterimol/B1: 2.48753  Sterimol/B2: 3.51766  Sterimol/B3: 4.87499
  Sterimol/B4: 7.0036  Sterimol/L: 16.6468 
 
 Surface and Volume Properties
  Accessible surface: 585.184  Positive charged surface: 350.22  Negative charged surface: 234.964  Volume: 369.25
  Hydrophobic surface: 493.844  Hydrophilic surface: 91.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.