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ASINEX-ZINC01367077

 MMsINC code: MMs00249324
Type: Neutral
Formula: C21H27N3O4
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)N1CCOCC1
InChI:   InChI=1/C21H27N3O4/c1-15-4-5-19-16(11-15)12-17(20(25)22-19)13-24(14-18-3-2-8-28-18)21(26)23-6-9-27-10-7-23/h4-5,11-12,18H,2-3,6-10,13-14H2,1H3,(H,22,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=153.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -3.48701  SlogP: 2.26372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696742  Sterimol/B1: 3.48768  Sterimol/B2: 3.55161  Sterimol/B3: 5.51152
  Sterimol/B4: 7.02141  Sterimol/L: 16.1619 
 
 Surface and Volume Properties
  Accessible surface: 623.974  Positive charged surface: 477.047  Negative charged surface: 146.927  Volume: 368.375
  Hydrophobic surface: 532.271  Hydrophilic surface: 91.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.