MMsINC Database Search


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MMsINC code: MMs01846337

Type: Neutral
Formula: C₂₀H₁₈ClN₅

SMILES:

Clc1c2c3ncnc(N4CCN(CC4)c4ccccc4)c3[nH]c2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.74 kcal/mol

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

Topological Properties
Globularity: 0.0325578	Sterimol/B1: 2.99373	Sterimol/B2: 3.43396	Sterimol/B3: 3.61024
Sterimol/B4: 6.90416	Sterimol/L: 18.2136

Surface and Volume Properties
Accessible surface: 596.858	Positive charged surface: 360.608	Negative charged surface: 230.866	Volume: 334.375
Hydrophobic surface: 502.459	Hydrophilic surface: 94.399

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.