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PUBCHEM-ZINC06715359

 MMsINC code: MMs03848800
Type: Ionized
Formula: C21H24N3O+
SMILES:   O(C)c1cc(ccc1)C([NH+]1CCNCC1)c1cc2c(cc1)cncc2
InChI:   InChI=1/C21H23N3O/c1-25-20-4-2-3-17(14-20)21(24-11-9-22-10-12-24)18-5-6-19-15-23-8-7-16(19)13-18/h2-8,13-15,21-22H,9-12H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.443 g/mol  logS: -3.58574  SlogP: 1.9164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197574  Sterimol/B1: 2.1732  Sterimol/B2: 3.10093  Sterimol/B3: 5.26911
  Sterimol/B4: 10.4394  Sterimol/L: 14.5479 
 
 Surface and Volume Properties
  Accessible surface: 607.317  Positive charged surface: 468.664  Negative charged surface: 128.398  Volume: 347.5
  Hydrophobic surface: 537.409  Hydrophilic surface: 69.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03848799
PUBCHEM-ZINC06715359