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NCID-ZINC05063186

 MMsINC code: MMs02434940
Type: Neutral
Formula: C24H32N2O5
SMILES:   O(C)C1C(C2C(CC1OC)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O
InChI:   InChI=1/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/t13-,17-,19-,20+,21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.529 g/mol  logS: -3.23721  SlogP: 3.03017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933251  Sterimol/B1: 3.67354  Sterimol/B2: 4.40506  Sterimol/B3: 4.49964
  Sterimol/B4: 7.07152  Sterimol/L: 19.0489 
 
 Surface and Volume Properties
  Accessible surface: 692.437  Positive charged surface: 586.644  Negative charged surface: 99.5416  Volume: 411.25
  Hydrophobic surface: 644.315  Hydrophilic surface: 48.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02434941
NCID-ZINC05063186