MMsINC Database Search


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MMsINC code: MMs00112019

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NC(C)c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C17H19NO/c1-3-14-9-11-15(12-10-14)13(2)18-17(19)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2822 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.61526	SlogP: 3.83547	Reactive groups: 0

Topological Properties
Globularity: 0.0650336	Sterimol/B1: 2.49476	Sterimol/B2: 2.58933	Sterimol/B3: 4.34774
Sterimol/B4: 7.00428	Sterimol/L: 15.7174

Surface and Volume Properties
Accessible surface: 525.534	Positive charged surface: 306.524	Negative charged surface: 219.01	Volume: 272.125
Hydrophobic surface: 448.633	Hydrophilic surface: 76.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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.