MMsINC Database Search


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MMsINC code: MMs00996657

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

O=C(Nc1cc(ccc1)C)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8483 kcal/mol

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

Topological Properties
Globularity: 0.0160602	Sterimol/B1: 2.24736	Sterimol/B2: 2.99103	Sterimol/B3: 3.39093
Sterimol/B4: 5.51145	Sterimol/L: 16.9644

Surface and Volume Properties
Accessible surface: 506.257	Positive charged surface: 270.746	Negative charged surface: 225	Volume: 267.125
Hydrophobic surface: 469.253	Hydrophilic surface: 37.004

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.