MMsINC Database Search


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MMsINC code: MMs02670274

Type: Neutral
Formula: C₁₉H₁₅NO

SMILES:

O=C(Nc1cc2CCc3c2c(c1)ccc3)c1ccccc1

InChI:

InChI=1/C19H15NO/c21-19(14-5-2-1-3-6-14)20-17-11-15-8-4-7-13-9-10-16(12-17)18(13)15/h1-8,11-12H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5163 kcal/mol

Physical Properties
Molecular Weight: 273.335 g/mol	logS: -6.07855	SlogP: 4.19064	Reactive groups: 0

Topological Properties
Globularity: 0.0203994	Sterimol/B1: 2.75906	Sterimol/B2: 2.86257	Sterimol/B3: 4.65632
Sterimol/B4: 4.70143	Sterimol/L: 16.4479

Surface and Volume Properties
Accessible surface: 513.254	Positive charged surface: 288.156	Negative charged surface: 214.226	Volume: 272.75
Hydrophobic surface: 475.976	Hydrophilic surface: 37.278

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.