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MMsINC code: MMs03115063

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCCCC)-c2ccccc2)cc1

InChI:

InChI=1/C20H20ClN3O/c1-2-3-13-22-20(25)19-14-18(15-7-5-4-6-8-15)23-24(19)17-11-9-16(21)10-12-17/h4-12,14H,2-3,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3139 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -6.01151	SlogP: 4.7226	Reactive groups: 0

Topological Properties
Globularity: 0.0262577	Sterimol/B1: 2.85083	Sterimol/B2: 3.003	Sterimol/B3: 4.44387
Sterimol/B4: 11.329	Sterimol/L: 17.2922

Surface and Volume Properties
Accessible surface: 643.086	Positive charged surface: 354.895	Negative charged surface: 288.191	Volume: 345.125
Hydrophobic surface: 571.886	Hydrophilic surface: 71.2

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.