MMsINC Database Search


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MMsINC code: MMs00716252

Type: Neutral
Formula: C₁₉H₂₃ClN₄O₂

SMILES:

Clc1cc(C)c(OCCCC(=O)N2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C19H23ClN4O2/c1-15-14-16(20)5-6-17(15)26-13-2-4-18(25)23-9-11-24(12-10-23)19-21-7-3-8-22-19/h3,5-8,14H,2,4,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.415 kcal/mol

Physical Properties
Molecular Weight: 374.872 g/mol	logS: -3.85548	SlogP: 2.94622	Reactive groups: 0

Topological Properties
Globularity: 0.0329895	Sterimol/B1: 2.64694	Sterimol/B2: 2.91657	Sterimol/B3: 4.71016
Sterimol/B4: 6.67757	Sterimol/L: 21.1848

Surface and Volume Properties
Accessible surface: 664.759	Positive charged surface: 465.75	Negative charged surface: 199.009	Volume: 353.75
Hydrophobic surface: 601.951	Hydrophilic surface: 62.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.