MMsINC Database Search


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MMsINC code: MMs03873805

Type: Neutral
Formula: C₂₁H₂₀ClN₃O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NC2CC2)-c2cc(C)c(cc2)C)ccc1

InChI:

InChI=1/C21H20ClN3O/c1-13-6-7-15(10-14(13)2)19-12-20(21(26)23-17-8-9-17)25(24-19)18-5-3-4-16(22)11-18/h3-7,10-12,17H,8-9H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2406 kcal/mol

Physical Properties
Molecular Weight: 365.864 g/mol	logS: -6.46753	SlogP: 4.70174	Reactive groups: 0

Topological Properties
Globularity: 0.0294661	Sterimol/B1: 2.97526	Sterimol/B2: 3.73153	Sterimol/B3: 4.48314
Sterimol/B4: 8.24685	Sterimol/L: 15.7464

Surface and Volume Properties
Accessible surface: 652.356	Positive charged surface: 344.678	Negative charged surface: 307.678	Volume: 354.875
Hydrophobic surface: 559.14	Hydrophilic surface: 93.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.