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PUBCHEM-ZINC01113834

 MMsINC code: MMs02772558
Type: Neutral
Formula: C21H24N2O4
SMILES:   O=C1N(c2cc(ccc2N2CCC(CC2)C)C(O)=O)C(=O)C2C1CC=CC2
InChI:   InChI=1/C21H24N2O4/c1-13-8-10-22(11-9-13)17-7-6-14(21(26)27)12-18(17)23-19(24)15-4-2-3-5-16(15)20(23)25/h2-3,6-7,12-13,15-16H,4-5,8-11H2,1H3,(H,26,27)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -3.11477  SlogP: 3.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169835  Sterimol/B1: 2.08711  Sterimol/B2: 3.92985  Sterimol/B3: 4.08306
  Sterimol/B4: 11.7484  Sterimol/L: 14.3529 
 
 Surface and Volume Properties
  Accessible surface: 591.151  Positive charged surface: 388.719  Negative charged surface: 202.432  Volume: 348.5
  Hydrophobic surface: 382.03  Hydrophilic surface: 209.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02772559
PUBCHEM-ZINC01113834