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CHEMDIV-ZINC04675451

MMsINC code: MMs00941421

Type: Ionized
Formula: C25H30N3O2+
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+]1CCCC1
InChI:   InChI=1/C25H29N3O2/c1-2-30-20-12-10-19(11-13-20)24-18-22(21-8-3-4-9-23(21)27-24)25(29)26-14-7-17-28-15-5-6-16-28/h3-4,8-13,18H,2,5-7,14-17H2,1H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.51997  SlogP: 3.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275814  Sterimol/B1: 2.5543  Sterimol/B2: 3.2851  Sterimol/B3: 3.75412
  Sterimol/B4: 12.8608  Sterimol/L: 19.748 
 
 Surface and Volume Properties
  Accessible surface: 760.367  Positive charged surface: 535.923  Negative charged surface: 214.831  Volume: 415.75
  Hydrophobic surface: 646.141  Hydrophilic surface: 114.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs00941420
CHEMDIV-ZINC04675451