MMsINC Database Search


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MMsINC code: MMs01588818

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1cc(NC2CC(=O)N(CCc3ccccc3)C2=O)ccc1OC

InChI:

InChI=1/C19H19ClN2O3/c1-25-17-8-7-14(11-15(17)20)21-16-12-18(23)22(19(16)24)10-9-13-5-3-2-4-6-13/h2-8,11,16,21H,9-10,12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9383 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.28003	SlogP: 3.13067	Reactive groups: 0

Topological Properties
Globularity: 0.0403142	Sterimol/B1: 3.01737	Sterimol/B2: 3.30164	Sterimol/B3: 5.04873
Sterimol/B4: 6.93741	Sterimol/L: 18.8462

Surface and Volume Properties
Accessible surface: 626.146	Positive charged surface: 361.005	Negative charged surface: 265.141	Volume: 334.5
Hydrophobic surface: 541.259	Hydrophilic surface: 84.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.