MMsINC Database Search


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MMsINC code: MMs02068352

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1c2c(ncc1C(=O)NC1CCCCC1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C20H21ClN4O/c1-13-17-18(21)16(20(26)23-14-8-4-2-5-9-14)12-22-19(17)25(24-13)15-10-6-3-7-11-15/h3,6-7,10-12,14H,2,4-5,8-9H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5433 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -6.02934	SlogP: 4.44482	Reactive groups: 0

Topological Properties
Globularity: 0.033797	Sterimol/B1: 1.969	Sterimol/B2: 2.92803	Sterimol/B3: 3.9086
Sterimol/B4: 9.36958	Sterimol/L: 18.4013

Surface and Volume Properties
Accessible surface: 622.772	Positive charged surface: 395.829	Negative charged surface: 221.541	Volume: 347.875
Hydrophobic surface: 580.706	Hydrophilic surface: 42.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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.