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PUBCHEM-ZINC06472359

 MMsINC code: MMs03752883
Type: Ionized
Formula: C23H26N4O+2
SMILES:   O=C1C(C=CC=CC1Cc1ccc(cc1)C(=[NH2+])N)Cc1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C23H24N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h1-12,19-20H,13-14H2,(H3,24,25)(H3,26,27)/p+2/t19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=62.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -5.11105  SlogP: -0.67196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627033  Sterimol/B1: 4.03206  Sterimol/B2: 4.23094  Sterimol/B3: 4.47943
  Sterimol/B4: 5.35106  Sterimol/L: 20.655 
 
 Surface and Volume Properties
  Accessible surface: 675.841  Positive charged surface: 468.071  Negative charged surface: 207.77  Volume: 383.875
  Hydrophobic surface: 388.821  Hydrophilic surface: 287.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 2
 
 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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MMs03752882
PUBCHEM-ZINC06472359