MMsINC Database Search


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MMsINC code: MMs01822335

Type: Neutral
Formula: C₂₁H₂₀ClN₅

SMILES:

Clc1ccc(N2CCN(CC2)c2ncnc3c2[nH]c2c3cc(cc2)C)cc1

InChI:

InChI=1/C21H20ClN5/c1-14-2-7-18-17(12-14)19-20(25-18)21(24-13-23-19)27-10-8-26(9-11-27)16-5-3-15(22)4-6-16/h2-7,12-13,25H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.427 kcal/mol

Physical Properties
Molecular Weight: 377.879 g/mol	logS: -5.71059	SlogP: 4.39952	Reactive groups: 0

Topological Properties
Globularity: 0.0270372	Sterimol/B1: 3.16331	Sterimol/B2: 3.26236	Sterimol/B3: 3.54583
Sterimol/B4: 6.81774	Sterimol/L: 20.2556

Surface and Volume Properties
Accessible surface: 629.942	Positive charged surface: 378.52	Negative charged surface: 245.794	Volume: 355.625
Hydrophobic surface: 530.754	Hydrophilic surface: 99.188

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.