MMsINC Database Search


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MMsINC code: MMs00615391

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(Nc1cc(ccc1C)C)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8428 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.93265	SlogP: 3.87471	Reactive groups: 0

Topological Properties
Globularity: 0.04413	Sterimol/B1: 2.1001	Sterimol/B2: 3.37341	Sterimol/B3: 3.6755
Sterimol/B4: 7.66532	Sterimol/L: 16.4642

Surface and Volume Properties
Accessible surface: 526.698	Positive charged surface: 322.856	Negative charged surface: 203.843	Volume: 270.875
Hydrophobic surface: 496.034	Hydrophilic surface: 30.664

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.