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NCID-ZINC04578205

 MMsINC code: MMs02391574
Type: Ionized
Formula: C15H35N3O3+2
SMILES:   OC(C[NH+]1CCN(CC1)CC[NH+](CC(O)C)CC(O)C)C
InChI:   InChI=1/C15H33N3O3/c1-13(19)10-17-7-4-16(5-8-17)6-9-18(11-14(2)20)12-15(3)21/h13-15,19-21H,4-12H2,1-3H3/p+2/t13-,14-,15+/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=93.6089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.463 g/mol  logS: 0.24172  SlogP: -3.7858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630803  Sterimol/B1: 3.39128  Sterimol/B2: 3.90123  Sterimol/B3: 4.9057
  Sterimol/B4: 5.30324  Sterimol/L: 18.2482 
 
 Surface and Volume Properties
  Accessible surface: 618.075  Positive charged surface: 526.642  Negative charged surface: 91.4321  Volume: 335
  Hydrophobic surface: 417.064  Hydrophilic surface: 201.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02391573
NCID-ZINC04578205