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NCID-ZINC01609907

 MMsINC code: MMs02260865
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(C2N(CC(C1)CC2CC)CC3)C(OC)=O
InChI:   InChI=1/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=268.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -3.84847  SlogP: 3.26377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149265  Sterimol/B1: 2.44215  Sterimol/B2: 3.77304  Sterimol/B3: 4.55207
  Sterimol/B4: 9.33845  Sterimol/L: 15.6354 
 
 Surface and Volume Properties
  Accessible surface: 582.328  Positive charged surface: 465.669  Negative charged surface: 114.281  Volume: 352.375
  Hydrophobic surface: 516.121  Hydrophilic surface: 66.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02260866
NCID-ZINC01609907