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MMsINC code: MMs00977135

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂

SMILES:

Clc1ccc(NC2N(CCN3CCOCC3)C(=O)c3c2cccc3)cc1

InChI:

InChI=1/C20H22ClN3O2/c21-15-5-7-16(8-6-15)22-19-17-3-1-2-4-18(17)20(25)24(19)10-9-23-11-13-26-14-12-23/h1-8,19,22H,9-14H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.798 kcal/mol

Physical Properties
Molecular Weight: 371.868 g/mol	logS: -3.94261	SlogP: 3.3342	Reactive groups: 0

Topological Properties
Globularity: 0.0881867	Sterimol/B1: 2.66396	Sterimol/B2: 4.118	Sterimol/B3: 4.2448
Sterimol/B4: 8.80727	Sterimol/L: 15.0395

Surface and Volume Properties
Accessible surface: 616.025	Positive charged surface: 380.729	Negative charged surface: 235.296	Volume: 351.375
Hydrophobic surface: 550.092	Hydrophilic surface: 65.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00977136
CHEMDIV-ZINC04991903