MMsINC Database Search


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MMsINC code: MMs02011296

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C(C(=O)NC(CCc1ccccc1)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C22H24N2O2/c1-15(13-14-17-9-5-4-6-10-17)23-22(26)21(25)20-16(2)24(3)19-12-8-7-11-18(19)20/h4-12,15H,13-14H2,1-3H3,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8491 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.71801	SlogP: 4.16609	Reactive groups: 0

Topological Properties
Globularity: 0.0531317	Sterimol/B1: 2.35216	Sterimol/B2: 3.35973	Sterimol/B3: 4.35204
Sterimol/B4: 7.86638	Sterimol/L: 18.8318

Surface and Volume Properties
Accessible surface: 656.319	Positive charged surface: 390.15	Negative charged surface: 262.234	Volume: 359.625
Hydrophobic surface: 574.863	Hydrophilic surface: 81.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.