MMsINC Database Search


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MMsINC code: MMs00873919

Type: Neutral
Formula: C₁₈H₂₀ClNO

SMILES:

Clc1ccc(N2Cc3cc(ccc3OC2)C(C)(C)C)cc1

InChI:

InChI=1/C18H20ClNO/c1-18(2,3)14-4-9-17-13(10-14)11-20(12-21-17)16-7-5-15(19)6-8-16/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.068 kcal/mol

Physical Properties
Molecular Weight: 301.817 g/mol	logS: -5.73878	SlogP: 5.2604	Reactive groups: 0

Topological Properties
Globularity: 0.0442211	Sterimol/B1: 3.56029	Sterimol/B2: 3.68133	Sterimol/B3: 4.56041
Sterimol/B4: 4.77153	Sterimol/L: 17.0374

Surface and Volume Properties
Accessible surface: 542.286	Positive charged surface: 305.731	Negative charged surface: 236.555	Volume: 296.125
Hydrophobic surface: 459.487	Hydrophilic surface: 82.799

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

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.