MMsINC Database Search


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MMsINC code: MMs00677268

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1cc(C(=O)Nc2cc(ccc2C)-c2oc3cccnc3n2)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.643 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -8.06716	SlogP: 5.11252	Reactive groups: 0

Topological Properties
Globularity: 0.0207717	Sterimol/B1: 2.29497	Sterimol/B2: 2.77876	Sterimol/B3: 3.90336
Sterimol/B4: 10.1161	Sterimol/L: 18.2803

Surface and Volume Properties
Accessible surface: 652.953	Positive charged surface: 384.078	Negative charged surface: 268.875	Volume: 352.125
Hydrophobic surface: 562.987	Hydrophilic surface: 89.966

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.