MMsINC Database Search


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MMsINC code: MMs00006484

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

Oc1ccc2c(cccc2)c1C(N)c1ccccc1

InChI:

InChI=1/C17H15NO/c18-17(13-7-2-1-3-8-13)16-14-9-5-4-6-12(14)10-11-15(16)19/h1-11,17,19H,18H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1284 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.33363	SlogP: 3.689	Reactive groups: 0

Topological Properties
Globularity: 0.183365	Sterimol/B1: 2.13138	Sterimol/B2: 3.45427	Sterimol/B3: 5.48457
Sterimol/B4: 6.12345	Sterimol/L: 12.457

Surface and Volume Properties
Accessible surface: 462.828	Positive charged surface: 249	Negative charged surface: 203.158	Volume: 252.125
Hydrophobic surface: 390.39	Hydrophilic surface: 72.438

Pharmacophoric Properties
Hydrogen bond donors: 2	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.