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IBS-ZINC02106347

 MMsINC code: MMs01786409
Type: Ionized
Formula: C22H30N3O3+
SMILES:   O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)C[NH+]1CCCCC1CC)C
InChI:   InChI=1/C22H29N3O3/c1-3-15-8-6-7-11-24(15)14-21(26)25-13-19-17(12-20(25)22(27)28-2)16-9-4-5-10-18(16)23-19/h4-5,9-10,15,20,23H,3,6-8,11-14H2,1-2H3/p+1/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -3.61651  SlogP: 1.70797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814943  Sterimol/B1: 2.2868  Sterimol/B2: 2.72017  Sterimol/B3: 4.88069
  Sterimol/B4: 11.1416  Sterimol/L: 17.0625 
 
 Surface and Volume Properties
  Accessible surface: 666.629  Positive charged surface: 491.136  Negative charged surface: 169.991  Volume: 384.25
  Hydrophobic surface: 551.105  Hydrophilic surface: 115.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01786408
IBS-ZINC02106347