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MMsINC code: MMs02963892

Type: Ionized
Formula: C₂₀H₂₂Cl₂NO+

SMILES:

Clc1ccccc1C(O)(c1ccccc1Cl)C1C2CC[NH+](C1)CC2

InChI:

InChI=1/C20H21Cl2NO/c21-18-7-3-1-5-15(18)20(24,16-6-2-4-8-19(16)22)17-13-23-11-9-14(17)10-12-23/h1-8,14,17,24H,9-13H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8266 kcal/mol

Physical Properties
Molecular Weight: 363.308 g/mol	logS: -5.11976	SlogP: 3.4655	Reactive groups: 0

Topological Properties
Globularity: 0.272404	Sterimol/B1: 2.8187	Sterimol/B2: 3.6918	Sterimol/B3: 5.27731
Sterimol/B4: 9.04153	Sterimol/L: 12.4594

Surface and Volume Properties
Accessible surface: 544.217	Positive charged surface: 336.572	Negative charged surface: 207.645	Volume: 341.75
Hydrophobic surface: 496.589	Hydrophilic surface: 47.628

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:

MMs02963891
PUBCHEM-ZINC02942458