MMsINC Database Search


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MMsINC code: MMs00825234

Type: Neutral
Formula: C₂₄H₂₁ClN₂

SMILES:

Clc1cc2nc(NC(Cc3ccccc3)c3ccccc3)cc(c2cc1)C

InChI:

InChI=1/C24H21ClN2/c1-17-14-24(27-23-16-20(25)12-13-21(17)23)26-22(19-10-6-3-7-11-19)15-18-8-4-2-5-9-18/h2-14,16,22H,15H2,1H3,(H,26,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5912 kcal/mol

Physical Properties
Molecular Weight: 372.899 g/mol	logS: -6.88662	SlogP: 6.68799	Reactive groups: 0

Topological Properties
Globularity: 0.25438	Sterimol/B1: 2.17499	Sterimol/B2: 6.24581	Sterimol/B3: 6.94898
Sterimol/B4: 7.84603	Sterimol/L: 13.8974

Surface and Volume Properties
Accessible surface: 655.994	Positive charged surface: 329.477	Negative charged surface: 321.206	Volume: 371.125
Hydrophobic surface: 629.873	Hydrophilic surface: 26.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.