MMsINC Database Search


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MMsINC code: MMs00818611

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

Oc1ccc(cc1)CCC([NH+]1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C20H26N2O/c1-17(7-8-18-9-11-20(23)12-10-18)21-13-15-22(16-14-21)19-5-3-2-4-6-19/h2-6,9-12,17,23H,7-8,13-16H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0751 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.33103	SlogP: 2.11837	Reactive groups: 0

Topological Properties
Globularity: 0.0748507	Sterimol/B1: 2.15151	Sterimol/B2: 2.31856	Sterimol/B3: 5.36824
Sterimol/B4: 7.43966	Sterimol/L: 19.0025

Surface and Volume Properties
Accessible surface: 596.259	Positive charged surface: 405.897	Negative charged surface: 190.362	Volume: 335.875
Hydrophobic surface: 509.163	Hydrophilic surface: 87.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00818610
CHEMBRIDGE-ZINC04981325