MMsINC Database Search


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MMsINC code: MMs03264879

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(C(CCc1ncccc1)CC)c1ccccc1

InChI:

InChI=1/C17H19NO/c1-2-14(11-12-16-10-6-7-13-18-16)17(19)15-8-4-3-5-9-15/h3-10,13-14H,2,11-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5668 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.21462	SlogP: 3.92327	Reactive groups: 0

Topological Properties
Globularity: 0.0577748	Sterimol/B1: 2.4654	Sterimol/B2: 2.89886	Sterimol/B3: 3.93634
Sterimol/B4: 6.52446	Sterimol/L: 16.3022

Surface and Volume Properties
Accessible surface: 506.204	Positive charged surface: 320.101	Negative charged surface: 186.103	Volume: 270.625
Hydrophobic surface: 455.722	Hydrophilic surface: 50.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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.