MMsINC Database Search


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MMsINC code: MMs03002048

Type: Neutral
Formula: C₁₉H₁₉NO

SMILES:

O1CCCCC1c1nc2c(c3c(cc2)cccc3)c(c1)C

InChI:

InChI=1/C19H19NO/c1-13-12-17(18-8-4-5-11-21-18)20-16-10-9-14-6-2-3-7-15(14)19(13)16/h2-3,6-7,9-10,12,18H,4-5,8,11H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7675 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -5.34849	SlogP: 5.03352	Reactive groups: 0

Topological Properties
Globularity: 0.0540479	Sterimol/B1: 2.14641	Sterimol/B2: 2.86248	Sterimol/B3: 4.68117
Sterimol/B4: 7.59728	Sterimol/L: 16.0663

Surface and Volume Properties
Accessible surface: 519.612	Positive charged surface: 338.175	Negative charged surface: 167.644	Volume: 283
Hydrophobic surface: 497.344	Hydrophilic surface: 22.268

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.