MMsINC Database Search


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MMsINC code: MMs00864381

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1cc(C(=O)Nc2ccc(cc2)-c2[nH]c3c(n2)cccc3)c(OC)cc1

InChI:

InChI=1/C21H16ClN3O2/c1-27-19-11-8-14(22)12-16(19)21(26)23-15-9-6-13(7-10-15)20-24-17-4-2-3-5-18(17)25-20/h2-12H,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2231 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -7.2449	SlogP: 5.1442	Reactive groups: 0

Topological Properties
Globularity: 0.0118357	Sterimol/B1: 2.29332	Sterimol/B2: 2.41844	Sterimol/B3: 3.63672
Sterimol/B4: 8.4069	Sterimol/L: 20.1337

Surface and Volume Properties
Accessible surface: 643.959	Positive charged surface: 354.794	Negative charged surface: 289.164	Volume: 342.375
Hydrophobic surface: 572.783	Hydrophilic surface: 71.176

Pharmacophoric Properties
Hydrogen bond donors: 3	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.