MMsINC Database Search


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MMsINC code: MMs00966599

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2ncc(cc2)C)ccc1C

InChI:

InChI=1/C21H18ClN3O/c1-13-7-10-19(23-12-13)25-20(16-5-3-4-6-17(16)21(25)26)24-15-9-8-14(2)18(22)11-15/h3-12,20,24H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9305 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -4.95116	SlogP: 5.21844	Reactive groups: 0

Topological Properties
Globularity: 0.0682548	Sterimol/B1: 3.31995	Sterimol/B2: 4.09222	Sterimol/B3: 4.39144
Sterimol/B4: 9.60151	Sterimol/L: 15.4101

Surface and Volume Properties
Accessible surface: 603.973	Positive charged surface: 327.96	Negative charged surface: 276.012	Volume: 341.875
Hydrophobic surface: 541.092	Hydrophilic surface: 62.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.