MMsINC Database Search


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MMsINC code: MMs01163113

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NC(CC)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H22ClN3O/c1-4-15(3)23-21(26)20-13-19(17-7-5-6-8-18(17)22)24-25(20)16-11-9-14(2)10-12-16/h5-13,15H,4H2,1-3H3,(H,23,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2726 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -6.29742	SlogP: 5.02942	Reactive groups: 0

Topological Properties
Globularity: 0.0808293	Sterimol/B1: 2.16288	Sterimol/B2: 2.48785	Sterimol/B3: 5.42933
Sterimol/B4: 11.4142	Sterimol/L: 15.7654

Surface and Volume Properties
Accessible surface: 644.007	Positive charged surface: 362.536	Negative charged surface: 281.47	Volume: 360.875
Hydrophobic surface: 561.477	Hydrophilic surface: 82.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.