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CHEMDIV-ZINC04930352

 MMsINC code: MMs00969809
Type: Ionized
Formula: C20H34N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCCCC)C[NH+]1CCCCC1CC)C
InChI:   InChI=1/C20H33N5O2/c1-5-7-9-13-25-16(14-24-12-10-8-11-15(24)6-2)21-18-17(25)19(26)23(4)20(27)22(18)3/h15H,5-14H2,1-4H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.6093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.525 g/mol  logS: -3.20976  SlogP: 2.5953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141877  Sterimol/B1: 2.2452  Sterimol/B2: 4.0978  Sterimol/B3: 4.8674
  Sterimol/B4: 11.4271  Sterimol/L: 15.5443 
 
 Surface and Volume Properties
  Accessible surface: 662.573  Positive charged surface: 541.599  Negative charged surface: 120.974  Volume: 393.125
  Hydrophobic surface: 540.712  Hydrophilic surface: 121.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00969808
CHEMDIV-ZINC04930352