MMsINC Database Search


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MMsINC code: MMs02630542

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

O=C(Nc1cc2c(cc1)cccc2)c1ccccc1C

InChI:

InChI=1/C18H15NO/c1-13-6-2-5-9-17(13)18(20)19-16-11-10-14-7-3-4-8-15(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)=90.3866 kcal/mol

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

Topological Properties
Globularity: 0.014978	Sterimol/B1: 2.26537	Sterimol/B2: 2.54623	Sterimol/B3: 3.08342
Sterimol/B4: 6.76124	Sterimol/L: 16.281

Surface and Volume Properties
Accessible surface: 499.894	Positive charged surface: 272.975	Negative charged surface: 217.039	Volume: 265.5
Hydrophobic surface: 472.765	Hydrophilic surface: 27.129

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.