MMsINC Database Search


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MMsINC code: MMs01494172

Type: Neutral
Formula: C₂₂H₂₉N₃O₃

SMILES:

O=C1N(CC(=O)N(C2CCCCC2)c2ccccc2)C(=O)NC12CCCCC2

InChI:

InChI=1/C22H29N3O3/c26-19(16-24-20(27)22(23-21(24)28)14-8-3-9-15-22)25(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1,4-5,10-11,18H,2-3,6-9,12-16H2,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.889 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -4.86721	SlogP: 3.607	Reactive groups: 0

Topological Properties
Globularity: 0.0618621	Sterimol/B1: 2.42567	Sterimol/B2: 3.78196	Sterimol/B3: 4.19378
Sterimol/B4: 8.77346	Sterimol/L: 16.5236

Surface and Volume Properties
Accessible surface: 636.138	Positive charged surface: 424.271	Negative charged surface: 211.868	Volume: 371.75
Hydrophobic surface: 537.429	Hydrophilic surface: 98.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.