MMsINC Database Search


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MMsINC code: MMs03252351

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccc(cc1)C(n1nnc2c1cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C21H18ClN3/c1-14-7-8-15(2)18(13-14)21(16-9-11-17(22)12-10-16)25-20-6-4-3-5-19(20)23-24-25/h3-13,21H,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.222 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -6.2686	SlogP: 5.43474	Reactive groups: 0

Topological Properties
Globularity: 0.419614	Sterimol/B1: 2.28788	Sterimol/B2: 2.56912	Sterimol/B3: 7.10659
Sterimol/B4: 10.026	Sterimol/L: 13.5564

Surface and Volume Properties
Accessible surface: 584.501	Positive charged surface: 270.124	Negative charged surface: 314.377	Volume: 334.25
Hydrophobic surface: 543.946	Hydrophilic surface: 40.555

Pharmacophoric Properties
Hydrogen bond donors: 0	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.