MMsINC Database Search


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MMsINC code: MMs01122956

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)C(C)C

InChI:

InChI=1/C17H20ClN3O2/c1-11(2)17(22)21-9-3-4-13(10-21)16-19-15(20-23-16)12-5-7-14(18)8-6-12/h5-8,11,13H,3-4,9-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1492 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -4.85747	SlogP: 3.752	Reactive groups: 0

Topological Properties
Globularity: 0.0625653	Sterimol/B1: 2.44171	Sterimol/B2: 2.56764	Sterimol/B3: 4.43906
Sterimol/B4: 6.43035	Sterimol/L: 19.0323

Surface and Volume Properties
Accessible surface: 583.741	Positive charged surface: 333.015	Negative charged surface: 250.727	Volume: 313.375
Hydrophobic surface: 472.943	Hydrophilic surface: 110.798

Pharmacophoric Properties
Hydrogen bond donors: 0	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.