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CHEMBRIDGE-ZINC04841496

 MMsINC code: MMs00798703
Type: Ionized
Formula: C20H34N3O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)CNC(=O)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H33N3O3/c24-18(13-20-10-15-7-16(11-20)9-17(8-15)12-20)22-14-19(25)21-1-2-23-3-5-26-6-4-23/h15-17H,1-14H2,(H,21,25)(H,22,24)/p+1/t15-,16+,17-,20-

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Potential Energy
Epot(MMFF94)=82.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -4.64065  SlogP: -0.2596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362036  Sterimol/B1: 2.94185  Sterimol/B2: 3.12499  Sterimol/B3: 4.78994
  Sterimol/B4: 5.38062  Sterimol/L: 20.3381 
 
 Surface and Volume Properties
  Accessible surface: 661.307  Positive charged surface: 569.511  Negative charged surface: 91.7957  Volume: 369.125
  Hydrophobic surface: 531.457  Hydrophilic surface: 129.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00798702
CHEMBRIDGE-ZINC04841496