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CHEMDIV-ZINC04799665

 MMsINC code: MMs00957680
Type: Ionized
Formula: C28H37N4O4+
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1cc2c(nc(N3CC[NH+](CC3)C)cc2C)
cc1
InChI:   InChI=1/C28H36N4O4/c1-6-34-24-16-20(17-25(35-7-2)27(24)36-8-3)28(33)29-21-9-10-23-22(18-21)19(4)15-26(30-23)32-13-11-31(5)12-14-32/h9-10,15-18H,6-8,11-14H2,1-5H3,(H,29,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.628 g/mol  logS: -5.81111  SlogP: 3.32632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028789  Sterimol/B1: 2.55552  Sterimol/B2: 2.93761  Sterimol/B3: 4.6741
  Sterimol/B4: 11.3935  Sterimol/L: 23.2914 
 
 Surface and Volume Properties
  Accessible surface: 875.477  Positive charged surface: 671.313  Negative charged surface: 199.155  Volume: 503.625
  Hydrophobic surface: 684.903  Hydrophilic surface: 190.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs00957679
CHEMDIV-ZINC04799665