MMsINC Database Search


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MMsINC code: MMs00164274

Type: Neutral
Formula: C₂₁H₂₀ClN₂O₂+

SMILES:

Clc1ccc(cc1)C1(O)N(c2[n+](C1)cccc2)Cc1ccc(OC)cc1

InChI:

InChI=1/C21H20ClN2O2/c1-26-19-11-5-16(6-12-19)14-24-20-4-2-3-13-23(20)15-21(24,25)17-7-9-18(22)10-8-17/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)=159.971 kcal/mol

Physical Properties
Molecular Weight: 367.856 g/mol	logS: -4.55776	SlogP: 4.3459	Reactive groups: 0

Topological Properties
Globularity: 0.16528	Sterimol/B1: 4.40141	Sterimol/B2: 4.40419	Sterimol/B3: 4.86826
Sterimol/B4: 6.66493	Sterimol/L: 16.7417

Surface and Volume Properties
Accessible surface: 604.852	Positive charged surface: 367.046	Negative charged surface: 237.806	Volume: 345.75
Hydrophobic surface: 543.037	Hydrophilic surface: 61.815

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.