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NCID-ZINC01559483

 MMsINC code: MMs02222243
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C)c1cc2NC=3C4(C5N(CC4)CC=CC5(CC=3C(OC)=O)CC)c2cc1
InChI:   InChI=1/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -3.56123  SlogP: 3.2298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134887  Sterimol/B1: 2.46863  Sterimol/B2: 5.60301  Sterimol/B3: 5.95943
  Sterimol/B4: 6.29228  Sterimol/L: 15.8436 
 
 Surface and Volume Properties
  Accessible surface: 583.191  Positive charged surface: 454.232  Negative charged surface: 128.959  Volume: 352
  Hydrophobic surface: 482.83  Hydrophilic surface: 100.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02222244
NCID-ZINC01559483