MMsINC Database Search


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MMsINC code: MMs00736973

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(NCCc1ccccc1)C(=O)NCC(C)(C)C

InChI:

InChI=1/C15H22N2O2/c1-15(2,3)11-17-14(19)13(18)16-10-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4021 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.69757	SlogP: 1.50757	Reactive groups: 0

Topological Properties
Globularity: 0.0489702	Sterimol/B1: 2.21299	Sterimol/B2: 2.38488	Sterimol/B3: 4.86632
Sterimol/B4: 4.87402	Sterimol/L: 18.2853

Surface and Volume Properties
Accessible surface: 552.571	Positive charged surface: 352.162	Negative charged surface: 200.409	Volume: 276.125
Hydrophobic surface: 403.555	Hydrophilic surface: 149.016

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.