MMsINC Database Search


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MMsINC code: MMs02822382

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

OC1c2c(nc3c(c2)cccc3)-c2c(cccc2)C1(C)C

InChI:

InChI=1/C19H17NO/c1-19(2)15-9-5-4-8-13(15)17-14(18(19)21)11-12-7-3-6-10-16(12)20-17/h3-11,18,21H,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.697 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -4.72703	SlogP: 4.3219	Reactive groups: 0

Topological Properties
Globularity: 0.0831493	Sterimol/B1: 2.5611	Sterimol/B2: 3.66218	Sterimol/B3: 4.0026
Sterimol/B4: 7.48709	Sterimol/L: 13.6597

Surface and Volume Properties
Accessible surface: 490.471	Positive charged surface: 288.008	Negative charged surface: 194.508	Volume: 278.875
Hydrophobic surface: 403.223	Hydrophilic surface: 87.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.