MMsINC Database Search


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MMsINC code: MMs00924408

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(ccc1)-c1oc2ncccc2n1

InChI:

InChI=1/C21H16ClN3O3/c1-2-27-18-9-8-13(12-16(18)22)19(26)24-15-6-3-5-14(11-15)20-25-17-7-4-10-23-21(17)28-20/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)=107.851 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -7.28878	SlogP: 5.1942	Reactive groups: 0

Topological Properties
Globularity: 0.0112001	Sterimol/B1: 2.95654	Sterimol/B2: 3.44929	Sterimol/B3: 4.4075
Sterimol/B4: 7.90842	Sterimol/L: 20.4046

Surface and Volume Properties
Accessible surface: 669.29	Positive charged surface: 376.794	Negative charged surface: 292.496	Volume: 354.375
Hydrophobic surface: 530.983	Hydrophilic surface: 138.307

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.