MMsINC Database Search


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MMsINC code: MMs01023112

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1cc(ccc1)C1NC(CC(=N1)c1ccccc1O)c1cccnc1

InChI:

InChI=1/C21H18ClN3O/c22-16-7-3-5-14(11-16)21-24-18(15-6-4-10-23-13-15)12-19(25-21)17-8-1-2-9-20(17)26/h1-11,13,18,21,24,26H,12H2/t18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5685 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -4.11299	SlogP: 4.8541	Reactive groups: 0

Topological Properties
Globularity: 0.132893	Sterimol/B1: 2.54491	Sterimol/B2: 2.84717	Sterimol/B3: 5.03292
Sterimol/B4: 9.14688	Sterimol/L: 14.482

Surface and Volume Properties
Accessible surface: 591.336	Positive charged surface: 330.873	Negative charged surface: 260.464	Volume: 343.125
Hydrophobic surface: 524.375	Hydrophilic surface: 66.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.