MMsINC Database Search


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MMsINC code: MMs01153198

Type: Neutral
Formula: C₂₄H₂₀ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H20ClN3O/c1-17-11-13-19(14-12-17)28-23(24(29)26-16-18-7-3-2-4-8-18)15-22(27-28)20-9-5-6-10-21(20)25/h2-15H,16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5096 kcal/mol

Physical Properties
Molecular Weight: 401.897 g/mol	logS: -7.20913	SlogP: 5.69752	Reactive groups: 0

Topological Properties
Globularity: 0.0559636	Sterimol/B1: 2.33334	Sterimol/B2: 3.59261	Sterimol/B3: 3.72349
Sterimol/B4: 13.6348	Sterimol/L: 16.3955

Surface and Volume Properties
Accessible surface: 694.889	Positive charged surface: 369.454	Negative charged surface: 325.435	Volume: 384.875
Hydrophobic surface: 646.033	Hydrophilic surface: 48.856

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.