MMsINC Database Search


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MMsINC code: MMs00118345

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

O=C(Nc1ccc(cc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H15NO/c1-13-9-11-15(12-10-13)19-18(20)17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4105 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -5.70667	SlogP: 4.40052	Reactive groups: 0

Topological Properties
Globularity: 0.0194071	Sterimol/B1: 2.73244	Sterimol/B2: 2.82409	Sterimol/B3: 4.21949
Sterimol/B4: 5.78701	Sterimol/L: 15.9564

Surface and Volume Properties
Accessible surface: 502.737	Positive charged surface: 274.152	Negative charged surface: 218.864	Volume: 267.625
Hydrophobic surface: 474.108	Hydrophilic surface: 28.629

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.