MMsINC Database Search


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MMsINC code: MMs01169642

Type: Neutral
Formula: C₂₂H₂₄ClN₃O

SMILES:

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

InChI:

InChI=1/C22H24ClN3O/c1-3-4-7-14-24-22(27)21-15-20(18-8-5-6-9-19(18)23)25-26(21)17-12-10-16(2)11-13-17/h5-6,8-13,15H,3-4,7,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9528 kcal/mol

Physical Properties
Molecular Weight: 381.907 g/mol	logS: -7.00065	SlogP: 5.42112	Reactive groups: 0

Topological Properties
Globularity: 0.023694	Sterimol/B1: 2.90762	Sterimol/B2: 2.92753	Sterimol/B3: 7.16562
Sterimol/B4: 8.60975	Sterimol/L: 18.077

Surface and Volume Properties
Accessible surface: 691.73	Positive charged surface: 414.939	Negative charged surface: 276.791	Volume: 379.75
Hydrophobic surface: 624.765	Hydrophilic surface: 66.965

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.