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NCID-ZINC02048202

 MMsINC code: MMs02379988
Type: Ionized
Formula: C23H23N4O2-
SMILES:   O=C([O-])C1Cc2c(nc(nc2NCc2ccccc2)NCc2ccccc2)CC1
InChI:   InChI=1/C23H24N4O2/c28-22(29)18-11-12-20-19(13-18)21(24-14-16-7-3-1-4-8-16)27-23(26-20)25-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,28,29)(H2,24,25,26,27)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.463 g/mol  logS: -4.91582  SlogP: 3.08834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072094  Sterimol/B1: 2.11702  Sterimol/B2: 3.63197  Sterimol/B3: 3.6737
  Sterimol/B4: 11.7094  Sterimol/L: 17.3622 
 
 Surface and Volume Properties
  Accessible surface: 698.26  Positive charged surface: 428.671  Negative charged surface: 269.589  Volume: 381.125
  Hydrophobic surface: 553.074  Hydrophilic surface: 145.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs02379987
NCID-ZINC02048202