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VITASM-ZINC04731412

 MMsINC code: MMs03961338
Type: Neutral
Formula: C25H29N3O3
SMILES:   O=C1N(CC(=O)NCCCOC(C)C)C(c2c1cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C25H29N3O3/c1-16(2)31-14-8-13-26-22(29)15-28-24(18-9-4-5-10-19(18)25(28)30)23-17(3)27-21-12-7-6-11-20(21)23/h4-7,9-12,16,24,27H,8,13-15H2,1-3H3,(H,26,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.09001  SlogP: 4.04832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119028  Sterimol/B1: 2.01236  Sterimol/B2: 3.24094  Sterimol/B3: 7.35112
  Sterimol/B4: 8.1458  Sterimol/L: 19.7377 
 
 Surface and Volume Properties
  Accessible surface: 719.205  Positive charged surface: 488.054  Negative charged surface: 230.3  Volume: 419.5
  Hydrophobic surface: 579.611  Hydrophilic surface: 139.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.