MMsINC Database Search


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MMsINC code: MMs01053091

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃

SMILES:

Clc1ccccc1NC(=O)N(Cc1oc(cc1)C)C1CCN(CC1)C(=O)C

InChI:

InChI=1/C20H24ClN3O3/c1-14-7-8-17(27-14)13-24(16-9-11-23(12-10-16)15(2)25)20(26)22-19-6-4-3-5-18(19)21/h3-8,16H,9-13H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5545 kcal/mol

Physical Properties
Molecular Weight: 389.883 g/mol	logS: -4.51567	SlogP: 4.55282	Reactive groups: 0

Topological Properties
Globularity: 0.19401	Sterimol/B1: 2.3835	Sterimol/B2: 2.92538	Sterimol/B3: 5.29276
Sterimol/B4: 10.8466	Sterimol/L: 15.0636

Surface and Volume Properties
Accessible surface: 645.681	Positive charged surface: 381.732	Negative charged surface: 263.949	Volume: 369.375
Hydrophobic surface: 582.326	Hydrophilic surface: 63.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.