MMsINC Database Search


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MMsINC code: MMs03882617

Type: Neutral
Formula: C₂₁H₂₀ClNO

SMILES:

Clc1ccccc1CNC(C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20ClNO/c22-19-14-8-7-13-18(19)15-23-20(16-9-3-1-4-10-16)21(24)17-11-5-2-6-12-17/h1-14,20-21,23-24H,15H2/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.25 kcal/mol

Physical Properties
Molecular Weight: 337.85 g/mol	logS: -5.19293	SlogP: 5.3619	Reactive groups: 0

Topological Properties
Globularity: 0.140618	Sterimol/B1: 3.49207	Sterimol/B2: 3.65046	Sterimol/B3: 6.22306
Sterimol/B4: 7.19539	Sterimol/L: 13.4618

Surface and Volume Properties
Accessible surface: 565.722	Positive charged surface: 310.643	Negative charged surface: 255.079	Volume: 333.75
Hydrophobic surface: 530.836	Hydrophilic surface: 34.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03882618
PUBCHEM-ZINC06864440