MMsINC Database Search


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MMsINC code: MMs01545390

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)NCCC(c2ccccc2)c2ccccc2)C(=O)NC1(C)C

InChI:

InChI=1/C22H25N3O3/c1-22(2)20(27)25(21(28)24-22)15-19(26)23-14-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,23,26)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.306 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.53508	SlogP: 2.6552	Reactive groups: 0

Topological Properties
Globularity: 0.0761732	Sterimol/B1: 3.41222	Sterimol/B2: 4.00581	Sterimol/B3: 4.00905
Sterimol/B4: 7.29468	Sterimol/L: 18.9367

Surface and Volume Properties
Accessible surface: 673.106	Positive charged surface: 413.93	Negative charged surface: 259.176	Volume: 372.875
Hydrophobic surface: 493.427	Hydrophilic surface: 179.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.