MMsINC Database Search


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MMsINC code: MMs02166549

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)C1(O)CCN(CC1)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C20H19ClN2O3/c21-15-7-5-14(6-8-15)20(26)9-11-22(12-10-20)13-23-18(24)16-3-1-2-4-17(16)19(23)25/h1-8,26H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3358 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.39015	SlogP: 3.1886	Reactive groups: 0

Topological Properties
Globularity: 0.115053	Sterimol/B1: 3.13669	Sterimol/B2: 3.39104	Sterimol/B3: 5.10436
Sterimol/B4: 6.03388	Sterimol/L: 17.7635

Surface and Volume Properties
Accessible surface: 603.991	Positive charged surface: 327.285	Negative charged surface: 276.705	Volume: 336.125
Hydrophobic surface: 498.219	Hydrophilic surface: 105.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.