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PUBCHEM-ZINC01999815

 MMsINC code: MMs02842196
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCC)=CC=3)C(N)CCc2cc1OC
InChI:   InChI=1/C21H26N2O4/c1-5-23-16-9-7-13-14(11-17(16)24)15(22)8-6-12-10-18(25-2)20(26-3)21(27-4)19(12)13/h7,9-11,15H,5-6,8,22H2,1-4H3,(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.76311  SlogP: 2.37177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117473  Sterimol/B1: 2.76904  Sterimol/B2: 4.7491  Sterimol/B3: 5.29223
  Sterimol/B4: 7.00437  Sterimol/L: 17.188 
 
 Surface and Volume Properties
  Accessible surface: 625.076  Positive charged surface: 505.413  Negative charged surface: 119.664  Volume: 359
  Hydrophobic surface: 477.758  Hydrophilic surface: 147.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.