MMsINC Database Search


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MMsINC code: MMs00684229

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O3/c1-2-27-17-9-8-13(12-16(17)22)20(26)24-15-6-3-5-14(11-15)21-25-19-18(28-21)7-4-10-23-19/h3-12H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.366 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -8.2339	SlogP: 5.1942	Reactive groups: 0

Topological Properties
Globularity: 0.0112001	Sterimol/B1: 2.95648	Sterimol/B2: 3.44947	Sterimol/B3: 4.41161
Sterimol/B4: 7.91004	Sterimol/L: 20.3907

Surface and Volume Properties
Accessible surface: 668.006	Positive charged surface: 378.539	Negative charged surface: 289.467	Volume: 354.625
Hydrophobic surface: 543.93	Hydrophilic surface: 124.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.