MMsINC Database Search


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MMsINC code: MMs01532597

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

O=C(Nc1ccccc1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H15NO/c20-18(19-16-10-2-1-3-11-16)13-15-9-6-8-14-7-4-5-12-17(14)15/h1-12H,13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2763 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -5.29422	SlogP: 4.02097	Reactive groups: 0

Topological Properties
Globularity: 0.117364	Sterimol/B1: 2.614	Sterimol/B2: 4.9843	Sterimol/B3: 5.01573
Sterimol/B4: 5.10469	Sterimol/L: 14.3337

Surface and Volume Properties
Accessible surface: 509.102	Positive charged surface: 282.045	Negative charged surface: 217.089	Volume: 268.5
Hydrophobic surface: 475.248	Hydrophilic surface: 33.854

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.