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PUBCHEM-ZINC06066971

 MMsINC code: MMs03519878
Type: Neutral
Formula: C21H28N5O4+
SMILES:   O(CC(O)CN1C2=C(NC1=[N+]1CCCC1)N(C)C(=O)N(C)C2=O)c1cc(ccc1)C
InChI:   InChI=1/C21H27N5O4/c1-14-7-6-8-16(11-14)30-13-15(27)12-26-17-18(22-20(26)25-9-4-5-10-25)23(2)21(29)24(3)19(17)28/h6-8,11,15,27H,4-5,9-10,12-13H2,1-3H3/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=64.5316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -3.31089  SlogP: 0.49512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820265  Sterimol/B1: 2.32807  Sterimol/B2: 5.46119  Sterimol/B3: 5.88978
  Sterimol/B4: 8.08335  Sterimol/L: 18.2257 
 
 Surface and Volume Properties
  Accessible surface: 698.753  Positive charged surface: 528.127  Negative charged surface: 170.627  Volume: 393.25
  Hydrophobic surface: 576.071  Hydrophilic surface: 122.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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.