MMsINC Database Search


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MMsINC code: MMs00912335

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(C)c1cc2c3c(n(c2cc1)CCCC)cccc3

InChI:

InChI=1/C18H19NO/c1-3-4-11-19-17-8-6-5-7-15(17)16-12-14(13(2)20)9-10-18(16)19/h5-10,12H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5748 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.77194	SlogP: 5.0636	Reactive groups: 0

Topological Properties
Globularity: 0.0544326	Sterimol/B1: 2.11297	Sterimol/B2: 2.1212	Sterimol/B3: 4.16146
Sterimol/B4: 9.49067	Sterimol/L: 14.5538

Surface and Volume Properties
Accessible surface: 517.834	Positive charged surface: 306.371	Negative charged surface: 201.592	Volume: 279.25
Hydrophobic surface: 453.405	Hydrophilic surface: 64.429

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.