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CHEMDIV-ZINC06738023

 MMsINC code: MMs01006308
Type: Ionized
Formula: C23H27N4O3+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N1CC[NH+](CC1)CC
InChI:   InChI=1/C23H26N4O3/c1-3-26-9-11-27(12-10-26)18-14-17(24-8-13-29-2)19-20-21(18)25-30-23(20)16-7-5-4-6-15(16)22(19)28/h4-7,14,24H,3,8-13H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=152.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.91646  SlogP: 1.8223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517544  Sterimol/B1: 2.28011  Sterimol/B2: 5.14388  Sterimol/B3: 6.75787
  Sterimol/B4: 8.38973  Sterimol/L: 17.0509 
 
 Surface and Volume Properties
  Accessible surface: 691.93  Positive charged surface: 528.404  Negative charged surface: 158.772  Volume: 399.875
  Hydrophobic surface: 561.665  Hydrophilic surface: 130.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs01006307
CHEMDIV-ZINC06738023