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NCID-ZINC05103950

 MMsINC code: MMs02440281
Type: Ionized
Formula: C21H28N3O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)c1ccc(cc1)/C(=N\O)/C
InChI:   InChI=1/C21H27N3O3/c1-17(22-26)18-7-9-21(10-8-18)27-16-20(25)15-23-11-13-24(14-12-23)19-5-3-2-4-6-19/h2-10,20,25-26H,11-16H2,1H3/p+1/b22-17+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -3.1043  SlogP: 1.0296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291749  Sterimol/B1: 2.74759  Sterimol/B2: 2.89027  Sterimol/B3: 4.64598
  Sterimol/B4: 4.79302  Sterimol/L: 23.619 
 
 Surface and Volume Properties
  Accessible surface: 691.648  Positive charged surface: 483.863  Negative charged surface: 207.785  Volume: 375.625
  Hydrophobic surface: 553.592  Hydrophilic surface: 138.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs02440280
NCID-ZINC05103950