MMsINC Database Search


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MMsINC code: MMs02367139

Type: Neutral
Formula: C₁₈H₂₂ClNO

SMILES:

Clc1ccc(N(C(CC)c2ccc(OC)cc2)CC)cc1

InChI:

InChI=1/C18H22ClNO/c1-4-18(14-6-12-17(21-3)13-7-14)20(5-2)16-10-8-15(19)9-11-16/h6-13,18H,4-5H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.499 kcal/mol

Physical Properties
Molecular Weight: 303.833 g/mol	logS: -4.72105	SlogP: 5.4217	Reactive groups: 0

Topological Properties
Globularity: 0.342121	Sterimol/B1: 2.51957	Sterimol/B2: 3.41112	Sterimol/B3: 5.67401
Sterimol/B4: 10.5553	Sterimol/L: 12.3801

Surface and Volume Properties
Accessible surface: 539.971	Positive charged surface: 326.537	Negative charged surface: 213.434	Volume: 308.5
Hydrophobic surface: 486.992	Hydrophilic surface: 52.979

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.