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CHEMBLOCK-ZINC01423548

MMsINC code: MMs00519737

Type: Neutral
Formula: C21H31N3O3
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1C)CN(C(C)C)C(C)C)c1ccccc1
InChI:   InChI=1/C21H31N3O3/c1-7-27-20(25)18-17(13-24(14(2)3)15(4)5)23(6)21(26)22-19(18)16-11-9-8-10-12-16/h8-12,14-15,19H,7,13H2,1-6H3,(H,22,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -3.93815  SlogP: 3.4142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278362  Sterimol/B1: 2.55312  Sterimol/B2: 3.15674  Sterimol/B3: 5.41095
  Sterimol/B4: 9.80988  Sterimol/L: 13.271 
 
 Surface and Volume Properties
  Accessible surface: 567.84  Positive charged surface: 394.505  Negative charged surface: 173.335  Volume: 375.25
  Hydrophobic surface: 413.375  Hydrophilic surface: 154.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00519738
CHEMBLOCK-ZINC01423548