MMsINC Database Search


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MMsINC code: MMs00686559

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H19ClN2O3/c1-25-17-7-3-5-15(13-17)19(24)22-10-8-21(9-11-22)18(23)14-4-2-6-16(20)12-14/h2-7,12-13H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.534 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.19301	SlogP: 2.9468	Reactive groups: 0

Topological Properties
Globularity: 0.0408744	Sterimol/B1: 2.5362	Sterimol/B2: 3.01377	Sterimol/B3: 3.77744
Sterimol/B4: 6.77023	Sterimol/L: 17.4122

Surface and Volume Properties
Accessible surface: 601.299	Positive charged surface: 360.225	Negative charged surface: 241.074	Volume: 328.25
Hydrophobic surface: 523.467	Hydrophilic surface: 77.832

Pharmacophoric Properties
Hydrogen bond donors: 0	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.