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MMsINC code: MMs02348546

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1cc2nccc(Nc3cc(CCN)c(OC)cc3)c2cc1

InChI:

InChI=1/C18H18ClN3O/c1-23-18-5-3-14(10-12(18)6-8-20)22-16-7-9-21-17-11-13(19)2-4-15(16)17/h2-5,7,9-11H,6,8,20H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9566 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -4.1048	SlogP: 4.14157	Reactive groups: 0

Topological Properties
Globularity: 0.0358403	Sterimol/B1: 2.19197	Sterimol/B2: 2.5315	Sterimol/B3: 3.76154
Sterimol/B4: 7.47729	Sterimol/L: 17.2857

Surface and Volume Properties
Accessible surface: 581.68	Positive charged surface: 375.341	Negative charged surface: 201.207	Volume: 309.625
Hydrophobic surface: 479.92	Hydrophilic surface: 101.76

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02348547
NCID-ZINC01724558