MMsINC Database Search


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MMsINC code: MMs01169602

Type: Neutral
Formula: C₂₄H₂₀ClN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H20ClN3O/c25-20-13-7-8-14-22(20)28-23(17-21(27-28)19-11-5-2-6-12-19)24(29)26-16-15-18-9-3-1-4-10-18/h1-14,17H,15-16H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.944 kcal/mol

Physical Properties
Molecular Weight: 401.897 g/mol	logS: -6.79668	SlogP: 5.16517	Reactive groups: 0

Topological Properties
Globularity: 0.0488134	Sterimol/B1: 3.08632	Sterimol/B2: 3.80165	Sterimol/B3: 4.33603
Sterimol/B4: 7.69188	Sterimol/L: 20.1408

Surface and Volume Properties
Accessible surface: 677.468	Positive charged surface: 347.87	Negative charged surface: 329.598	Volume: 385.5
Hydrophobic surface: 627.132	Hydrophilic surface: 50.336

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.