MMsINC Database Search


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MMsINC code: MMs02006925

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NCCc1cc2c(nc1O)c(C)c(cc2)C

InChI:

InChI=1/C20H19ClN2O2/c1-12-3-4-15-11-16(20(25)23-18(15)13(12)2)9-10-22-19(24)14-5-7-17(21)8-6-14/h3-8,11H,9-10H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5826 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -5.26691	SlogP: 4.18311	Reactive groups: 0

Topological Properties
Globularity: 0.0399062	Sterimol/B1: 3.28942	Sterimol/B2: 4.04854	Sterimol/B3: 4.23213
Sterimol/B4: 4.43052	Sterimol/L: 20.8172

Surface and Volume Properties
Accessible surface: 621.794	Positive charged surface: 326.519	Negative charged surface: 290.303	Volume: 333.25
Hydrophobic surface: 515.536	Hydrophilic surface: 106.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.