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NCID-ZINC05460270

 MMsINC code: MMs02463712
Type: Neutral
Formula: C23H28N2O4
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NC(CCCN(CC)CC)C
InChI:   InChI=1/C23H28N2O4/c1-4-25(5-2)12-8-9-14(3)24-17-13-18(26)19-20(23(17)29)22(28)16-11-7-6-10-15(16)21(19)27/h6-7,10-11,13-14,24,26,29H,4-5,8-9,12H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.24062  SlogP: 3.7956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776087  Sterimol/B1: 2.36564  Sterimol/B2: 3.81674  Sterimol/B3: 4.89545
  Sterimol/B4: 9.34113  Sterimol/L: 19.73 
 
 Surface and Volume Properties
  Accessible surface: 698.475  Positive charged surface: 476.521  Negative charged surface: 221.954  Volume: 388.875
  Hydrophobic surface: 485.772  Hydrophilic surface: 212.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02463713
NCID-ZINC05460270