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PUBCHEM-ZINC06417943

 MMsINC code: MMs03719126
Type: Ionized
Formula: C24H31N3O+2
SMILES:   O(CC[NH+](CC)CC)c1cc2c(cc1)C([NH2+]CC2)c1c2c(ncc1)cccc2
InChI:   InChI=1/C24H29N3O/c1-3-27(4-2)15-16-28-19-9-10-20-18(17-19)11-13-26-24(20)22-12-14-25-23-8-6-5-7-21(22)23/h5-10,12,14,17,24,26H,3-4,11,13,15-16H2,1-2H3/p+2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -4.2196  SlogP: 1.84267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820315  Sterimol/B1: 2.70295  Sterimol/B2: 2.82024  Sterimol/B3: 6.1757
  Sterimol/B4: 7.43261  Sterimol/L: 18.5743 
 
 Surface and Volume Properties
  Accessible surface: 690.939  Positive charged surface: 513.124  Negative charged surface: 175.238  Volume: 401.25
  Hydrophobic surface: 578.985  Hydrophilic surface: 111.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03719125
PUBCHEM-ZINC06417943