MMsINC Database Search


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MMsINC code: MMs01020404

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)N1CCCCC1)C)C

InChI:

InChI=1/C20H21ClN4O/c1-13-12-15(20(26)24-10-6-3-7-11-24)18-14(2)23-25(19(18)22-13)17-9-5-4-8-16(17)21/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3922 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -5.51975	SlogP: 4.31684	Reactive groups: 0

Topological Properties
Globularity: 0.0926351	Sterimol/B1: 1.99139	Sterimol/B2: 3.66391	Sterimol/B3: 4.37857
Sterimol/B4: 9.06719	Sterimol/L: 16.7527

Surface and Volume Properties
Accessible surface: 604.782	Positive charged surface: 372.958	Negative charged surface: 227.741	Volume: 348.375
Hydrophobic surface: 573.39	Hydrophilic surface: 31.392

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.