MMsINC Database Search


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MMsINC code: MMs01532502

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)C(Nc1ncccc1O)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C21H16ClN3O2/c22-15-8-5-14(6-9-15)18(25-21-17(26)4-2-12-24-21)16-10-7-13-3-1-11-23-19(13)20(16)27/h1-12,18,26-27H,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.819 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -4.36919	SlogP: 4.9914	Reactive groups: 0

Topological Properties
Globularity: 0.186606	Sterimol/B1: 3.55324	Sterimol/B2: 4.01129	Sterimol/B3: 4.74174
Sterimol/B4: 8.5708	Sterimol/L: 15.964

Surface and Volume Properties
Accessible surface: 606.071	Positive charged surface: 341.893	Negative charged surface: 259.463	Volume: 344
Hydrophobic surface: 507.604	Hydrophilic surface: 98.467

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.