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MMsINC code: MMs01431101

Type: Neutral
Formula: C₁₉H₂₅ClN₄O₂

SMILES:

Clc1ccc(cc1)CNC(=O)CN(CC(=O)NC1(CCCC1)C#N)CC

InChI:

InChI=1/C19H25ClN4O2/c1-2-24(13-18(26)23-19(14-21)9-3-4-10-19)12-17(25)22-11-15-5-7-16(20)8-6-15/h5-8H,2-4,9-13H2,1H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3104 kcal/mol

Physical Properties
Molecular Weight: 376.888 g/mol	logS: -3.99626	SlogP: 2.49708	Reactive groups: 0

Topological Properties
Globularity: 0.064173	Sterimol/B1: 2.46664	Sterimol/B2: 3.65648	Sterimol/B3: 4.67864
Sterimol/B4: 10.3446	Sterimol/L: 17.7781

Surface and Volume Properties
Accessible surface: 682.788	Positive charged surface: 411.585	Negative charged surface: 271.203	Volume: 363.125
Hydrophobic surface: 529.71	Hydrophilic surface: 153.078

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.