MMsINC Database Search


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MMsINC code: MMs02191109

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)N\N=C\c1ccc(N(CC)CC)cc1O

InChI:

InChI=1/C18H20ClN3O2/c1-3-22(4-2)16-9-8-14(17(23)11-16)12-20-21-18(24)13-6-5-7-15(19)10-13/h5-12,23H,3-4H2,1-2H3,(H,21,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.013 kcal/mol

Physical Properties
Molecular Weight: 345.83 g/mol	logS: -4.49232	SlogP: 3.6557	Reactive groups: 0

Topological Properties
Globularity: 0.019134	Sterimol/B1: 2.15931	Sterimol/B2: 3.16478	Sterimol/B3: 4.26855
Sterimol/B4: 6.36176	Sterimol/L: 18.8729

Surface and Volume Properties
Accessible surface: 627.468	Positive charged surface: 362.156	Negative charged surface: 265.312	Volume: 330
Hydrophobic surface: 462.068	Hydrophilic surface: 165.4

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.