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IBS-ZINC06665006

 MMsINC code: MMs01964037
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1C(CN(CC1C)CCOc1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1)C
InChI:   InChI=1/C24H29N3O3/c1-16-14-27(15-17(2)30-16)11-12-29-20-9-10-21(22(28)13-20)24-23(18(3)25-26-24)19-7-5-4-6-8-19/h4-10,13,16-17,28H,11-12,14-15H2,1-3H3,(H,25,26)/t16-,17+

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Potential Energy
Epot(MMFF94)=126.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.48809  SlogP: 4.24572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708991  Sterimol/B1: 3.19139  Sterimol/B2: 4.76436  Sterimol/B3: 4.99945
  Sterimol/B4: 6.13773  Sterimol/L: 19.3208 
 
 Surface and Volume Properties
  Accessible surface: 726.846  Positive charged surface: 511.462  Negative charged surface: 215.385  Volume: 407.875
  Hydrophobic surface: 568.584  Hydrophilic surface: 158.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01964038
IBS-ZINC06665006