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NCID-ZINC05202847

 MMsINC code: MMs02448418
Type: Ionized
Formula: C21H30N3O+
SMILES:   OC(C(NCC[NH+]1CCN(CC1)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H29N3O/c1-23-14-16-24(17-15-23)13-12-22-20(18-8-4-2-5-9-18)21(25)19-10-6-3-7-11-19/h2-11,20-22,25H,12-17H2,1H3/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.491 g/mol  logS: -2.61097  SlogP: 1.0722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11578  Sterimol/B1: 3.39022  Sterimol/B2: 4.68634  Sterimol/B3: 6.34589
  Sterimol/B4: 7.62002  Sterimol/L: 15.4634 
 
 Surface and Volume Properties
  Accessible surface: 654.629  Positive charged surface: 480.685  Negative charged surface: 173.944  Volume: 369.375
  Hydrophobic surface: 598.629  Hydrophilic surface: 56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02448417
NCID-ZINC05202847