MMsINC Database Search


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MMsINC code: MMs02310849

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(C(CCC)c1nccc(c1)C)c1ccccc1

InChI:

InChI=1/C17H19NO/c1-3-7-15(16-12-13(2)10-11-18-16)17(19)14-8-5-4-6-9-14/h4-6,8-12,15H,3,7H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3727 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.12007	SlogP: 4.15662	Reactive groups: 0

Topological Properties
Globularity: 0.134105	Sterimol/B1: 1.99889	Sterimol/B2: 3.70925	Sterimol/B3: 3.85
Sterimol/B4: 7.77264	Sterimol/L: 14.3756

Surface and Volume Properties
Accessible surface: 512.267	Positive charged surface: 326.734	Negative charged surface: 185.533	Volume: 269.25
Hydrophobic surface: 453.078	Hydrophilic surface: 59.189

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.