MMsINC Database Search


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MMsINC code: MMs01208003

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1cc(NC(=O)Nc2ccc(cc2)-c2oc3cc(ccc3n2)C)ccc1

InChI:

InChI=1/C21H16ClN3O2/c1-13-5-10-18-19(11-13)27-20(25-18)14-6-8-16(9-7-14)23-21(26)24-17-4-2-3-15(22)12-17/h2-12H,1H3,(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3072 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -7.77593	SlogP: 6.10062	Reactive groups: 0

Topological Properties
Globularity: 0.0154085	Sterimol/B1: 2.50507	Sterimol/B2: 3.58575	Sterimol/B3: 4.27993
Sterimol/B4: 6.76247	Sterimol/L: 20.9223

Surface and Volume Properties
Accessible surface: 654.523	Positive charged surface: 345.783	Negative charged surface: 308.74	Volume: 344
Hydrophobic surface: 556.865	Hydrophilic surface: 97.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.