MMsINC Database Search


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MMsINC code: MMs02200984

Type: Neutral
Formula: C₂₁H₂₀ClN₂O₂+

SMILES:

Clc1ccc(cc1)C1(O)[n+]2c(N(C1)Cc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C21H20ClN2O2/c1-26-19-11-5-16(6-12-19)14-23-15-21(25,17-7-9-18(22)10-8-17)24-13-3-2-4-20(23)24/h2-13,25H,14-15H2,1H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.514 kcal/mol

Physical Properties
Molecular Weight: 367.856 g/mol	logS: -4.55776	SlogP: 3.9276	Reactive groups: 0

Topological Properties
Globularity: 0.0760023	Sterimol/B1: 3.41038	Sterimol/B2: 3.78204	Sterimol/B3: 4.57979
Sterimol/B4: 5.76232	Sterimol/L: 19.2595

Surface and Volume Properties
Accessible surface: 599.214	Positive charged surface: 365.796	Negative charged surface: 233.418	Volume: 346.75
Hydrophobic surface: 535.125	Hydrophilic surface: 64.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.