MMsINC Database Search


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MMsINC code: MMs02627508

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(N(C)c1ccccc1)C(CC)c1ccccc1

InChI:

InChI=1/C17H19NO/c1-3-16(14-10-6-4-7-11-14)17(19)18(2)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.308 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.02734	SlogP: 3.8432	Reactive groups: 0

Topological Properties
Globularity: 0.101928	Sterimol/B1: 2.16492	Sterimol/B2: 2.40444	Sterimol/B3: 4.84884
Sterimol/B4: 6.929	Sterimol/L: 14.0547

Surface and Volume Properties
Accessible surface: 498.057	Positive charged surface: 309.358	Negative charged surface: 188.699	Volume: 270.625
Hydrophobic surface: 464.68	Hydrophilic surface: 33.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.