MMsINC Database Search


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MMsINC code: MMs02846474

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C)NC(C)(C)c1ccccc1

InChI:

InChI=1/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3533 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.32443	SlogP: 4.36332	Reactive groups: 0

Topological Properties
Globularity: 0.0481325	Sterimol/B1: 3.40784	Sterimol/B2: 3.55218	Sterimol/B3: 3.82704
Sterimol/B4: 4.5481	Sterimol/L: 17.0913

Surface and Volume Properties
Accessible surface: 535.356	Positive charged surface: 320.536	Negative charged surface: 214.819	Volume: 281.25
Hydrophobic surface: 460.389	Hydrophilic surface: 74.967

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.