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MMsINC code: MMs02269210

Type: Neutral
Formula: C₂₀H₂₂ClN₃O

SMILES:

Clc1cc2nccc(Nc3cc(CNCC(C)C)c(O)cc3)c2cc1

InChI:

InChI=1/C20H22ClN3O/c1-13(2)11-22-12-14-9-16(4-6-20(14)25)24-18-7-8-23-19-10-15(21)3-5-17(18)19/h3-10,13,22,25H,11-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.121 kcal/mol

Physical Properties
Molecular Weight: 355.869 g/mol	logS: -4.43733	SlogP: 5.3494	Reactive groups: 0

Topological Properties
Globularity: 0.0322069	Sterimol/B1: 2.26569	Sterimol/B2: 4.46836	Sterimol/B3: 4.79796
Sterimol/B4: 5.16768	Sterimol/L: 19.6269

Surface and Volume Properties
Accessible surface: 633.575	Positive charged surface: 380.396	Negative charged surface: 248.215	Volume: 345.5
Hydrophobic surface: 513.521	Hydrophilic surface: 120.054

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02269211
NCID-ZINC01621260