MMsINC Database Search


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MMsINC code: MMs01131200

Type: Neutral
Formula: C₁₈H₂₃ClN₄O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCN(CC1)C(=O)NC(C)(C)C

InChI:

InChI=1/C18H23ClN4O2/c1-18(2,3)21-17(24)23-10-8-13(9-11-23)16-20-15(22-25-16)12-4-6-14(19)7-5-12/h4-7,13H,8-11H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5857 kcal/mol

Physical Properties
Molecular Weight: 362.861 g/mol	logS: -5.26942	SlogP: 4.0775	Reactive groups: 0

Topological Properties
Globularity: 0.0474179	Sterimol/B1: 2.31383	Sterimol/B2: 2.41426	Sterimol/B3: 4.81674
Sterimol/B4: 5.49157	Sterimol/L: 20.9096

Surface and Volume Properties
Accessible surface: 640.371	Positive charged surface: 381.67	Negative charged surface: 258.7	Volume: 342.75
Hydrophobic surface: 517.894	Hydrophilic surface: 122.477

Pharmacophoric Properties
Hydrogen bond donors: 1	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.