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IFLAB-ZINC04330902

 MMsINC code: MMs02042559
Type: Ionized
Formula: C22H35N4O3+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H34N4O3/c1-25(2)19-10-8-17(9-11-19)20(26-12-14-29-15-13-26)16-23-21(27)22(28)24-18-6-4-3-5-7-18/h8-11,18,20H,3-7,12-16H2,1-2H3,(H,23,27)(H,24,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -3.26711  SlogP: 0.3694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667703  Sterimol/B1: 2.41263  Sterimol/B2: 2.83431  Sterimol/B3: 4.65342
  Sterimol/B4: 9.72928  Sterimol/L: 18.549 
 
 Surface and Volume Properties
  Accessible surface: 711.149  Positive charged surface: 599.306  Negative charged surface: 111.843  Volume: 414.375
  Hydrophobic surface: 608.258  Hydrophilic surface: 102.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs02042558
IFLAB-ZINC04330902