MMsINC Database Search


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MMsINC code: MMs01200237

Type: Neutral
Formula: C₁₉H₂₃ClN₄O₂

SMILES:

Clc1ccc(-n2ncc(C(=O)N3CCN(CC3)C(=O)C)c2CCC)cc1

InChI:

InChI=1/C19H23ClN4O2/c1-3-4-18-17(13-21-24(18)16-7-5-15(20)6-8-16)19(26)23-11-9-22(10-12-23)14(2)25/h5-8,13H,3-4,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.579 kcal/mol

Physical Properties
Molecular Weight: 374.872 g/mol	logS: -3.56638	SlogP: 2.78247	Reactive groups: 0

Topological Properties
Globularity: 0.101804	Sterimol/B1: 2.20268	Sterimol/B2: 3.5536	Sterimol/B3: 4.77619
Sterimol/B4: 7.58564	Sterimol/L: 17.6018

Surface and Volume Properties
Accessible surface: 624.263	Positive charged surface: 385.791	Negative charged surface: 238.472	Volume: 350.875
Hydrophobic surface: 522.015	Hydrophilic surface: 102.248

Pharmacophoric Properties
Hydrogen bond donors: 0	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.