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FDA-ZINC03830746

 MMsINC code: MMs01726665
Type: Neutral
Formula: C29H40N2O4
SMILES:   O(C)c1cc2c(cc1OC)CCNC2CC1CC2N(CC1CC)CCc1cc(OC)c(OC)cc12
InChI:   InChI=1/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21+,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.649 g/mol  logS: -4.9079  SlogP: 5.13434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164277  Sterimol/B1: 2.16443  Sterimol/B2: 5.19515  Sterimol/B3: 6.32574
  Sterimol/B4: 11.3317  Sterimol/L: 19.4115 
 
 Surface and Volume Properties
  Accessible surface: 788.612  Positive charged surface: 662.8  Negative charged surface: 125.812  Volume: 484
  Hydrophobic surface: 716.121  Hydrophilic surface: 72.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01726666
FDA-ZINC03830746