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PUBCHEM-ZINC04659739

 MMsINC code: MMs03148813
Type: Neutral
Formula: C24H25N3O3
SMILES:   o1c2c(nc1-c1ccc(N3C(=O)C(NC4CCCCC4C)CC3=O)cc1)cccc2
InChI:   InChI=1/C24H25N3O3/c1-15-6-2-3-7-18(15)25-20-14-22(28)27(24(20)29)17-12-10-16(11-13-17)23-26-19-8-4-5-9-21(19)30-23/h4-5,8-13,15,18,20,25H,2-3,6-7,14H2,1H3/t15-,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -6.65457  SlogP: 4.295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539975  Sterimol/B1: 2.46202  Sterimol/B2: 2.56911  Sterimol/B3: 5.42903
  Sterimol/B4: 7.4114  Sterimol/L: 20.7006 
 
 Surface and Volume Properties
  Accessible surface: 688.45  Positive charged surface: 435.903  Negative charged surface: 252.548  Volume: 386.25
  Hydrophobic surface: 567.196  Hydrophilic surface: 121.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.