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ANALYTICONDISCOVERY-ZINC08254023

 MMsINC code: MMs00038629
Type: Ionized
Formula: C31H43N7O2+2
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)C[N
H+](Cc1ccccc1)C
InChI:   InChI=1/C31H41N7O2/c1-34(19-24-8-4-3-5-9-24)20-26-21-38(33-32-26)22-27-18-25-12-13-37(27)23-28(25)31(39)36-16-14-35(15-17-36)29-10-6-7-11-30(29)40-2/h3-11,21,25,27-28H,12-20,22-23H2,1-2H3/p+2/t25-,27+,28-/m0/s1

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Potential Energy
Epot(MMFF94)=139.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.732 g/mol  logS: -3.39815  SlogP: 0.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10228  Sterimol/B1: 2.75809  Sterimol/B2: 6.00577  Sterimol/B3: 7.64946
  Sterimol/B4: 8.89752  Sterimol/L: 20.0122 
 
 Surface and Volume Properties
  Accessible surface: 876.148  Positive charged surface: 665.582  Negative charged surface: 210.567  Volume: 557.375
  Hydrophobic surface: 762.305  Hydrophilic surface: 113.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00038628
ANALYTICONDISCOVERY-ZINC08254023