MMsINC Database Search


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MMsINC code: MMs00610212

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(Nc1cc(ccc1)C)CCCc1ccccc1

InChI:

InChI=1/C17H19NO/c1-14-7-5-11-16(13-14)18-17(19)12-6-10-15-8-3-2-4-9-15/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0469 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.2874	SlogP: 3.95639	Reactive groups: 0

Topological Properties
Globularity: 0.0455312	Sterimol/B1: 2.97375	Sterimol/B2: 3.3731	Sterimol/B3: 4.01986
Sterimol/B4: 5.27984	Sterimol/L: 17.5984

Surface and Volume Properties
Accessible surface: 531.809	Positive charged surface: 332.712	Negative charged surface: 199.097	Volume: 269.875
Hydrophobic surface: 489.555	Hydrophilic surface: 42.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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.