MMsINC Database Search


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MMsINC code: MMs01841377

Type: Neutral
Formula: C₂₀H₁₈ClN₅

SMILES:

Clc1cc2c3ncnc(N4CCN(CC4)c4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C20H18ClN5/c21-14-6-7-17-16(12-14)18-19(24-17)20(23-13-22-18)26-10-8-25(9-11-26)15-4-2-1-3-5-15/h1-7,12-13,24H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.911 kcal/mol

Physical Properties
Molecular Weight: 363.852 g/mol	logS: -5.23667	SlogP: 4.0911	Reactive groups: 0

Topological Properties
Globularity: 0.0321799	Sterimol/B1: 2.98812	Sterimol/B2: 3.43629	Sterimol/B3: 3.50513
Sterimol/B4: 6.97502	Sterimol/L: 19.4258

Surface and Volume Properties
Accessible surface: 604.253	Positive charged surface: 354.621	Negative charged surface: 244.285	Volume: 335.875
Hydrophobic surface: 500.928	Hydrophilic surface: 103.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.