MMsINC Database Search


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MMsINC code: MMs00872672

Type: Neutral
Formula: C₂₁H₂₀ClNO

SMILES:

Clc1cc(-c2nc(cc(c2)-c2ccccc2)C(C)(C)C)c(O)cc1

InChI:

InChI=1/C21H20ClNO/c1-21(2,3)20-12-15(14-7-5-4-6-8-14)11-18(23-20)17-13-16(22)9-10-19(17)24/h4-13,24H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.805 kcal/mol

Physical Properties
Molecular Weight: 337.85 g/mol	logS: -6.23934	SlogP: 6.0721	Reactive groups: 0

Topological Properties
Globularity: 0.0498829	Sterimol/B1: 2.20734	Sterimol/B2: 2.63067	Sterimol/B3: 4.88771
Sterimol/B4: 10.8727	Sterimol/L: 14.8054

Surface and Volume Properties
Accessible surface: 575.364	Positive charged surface: 285.938	Negative charged surface: 273.127	Volume: 334.125
Hydrophobic surface: 491.195	Hydrophilic surface: 84.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.