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COMGENEX-ZINC06689306

 MMsINC code: MMs01184414
Type: Neutral
Formula: C20H36N4O3+2
SMILES:   O(C(C)(C)C)C(=O)N(C(=O)C1CCCCC1)CCC[NH2+]Cc1[nH+]ccn1C
InChI:   InChI=1/C20H34N4O3/c1-20(2,3)27-19(26)24(18(25)16-9-6-5-7-10-16)13-8-11-21-15-17-22-12-14-23(17)4/h12,14,16,21H,5-11,13,15H2,1-4H3/p+2

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Potential Energy
Epot(MMFF94)=53.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.533 g/mol  logS: -2.97528  SlogP: 2.2623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075659  Sterimol/B1: 2.33445  Sterimol/B2: 3.00327  Sterimol/B3: 4.9714
  Sterimol/B4: 9.28535  Sterimol/L: 18.0098 
 
 Surface and Volume Properties
  Accessible surface: 700.563  Positive charged surface: 591.812  Negative charged surface: 108.751  Volume: 402.625
  Hydrophobic surface: 482.622  Hydrophilic surface: 217.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01184416
COMGENEX-ZINC06689306


MMs01184415
COMGENEX-ZINC06689306