MMsINC Database Search


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MMsINC code: MMs03397585

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C15H14N2O/c1-10-3-8-13-14(9-10)17-15(16-13)11-4-6-12(18-2)7-5-11/h3-9H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6289 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -5.01454	SlogP: 3.54692	Reactive groups: 0

Topological Properties
Globularity: 0.00566425	Sterimol/B1: 2.37631	Sterimol/B2: 2.51207	Sterimol/B3: 2.54027
Sterimol/B4: 5.37302	Sterimol/L: 16.8735

Surface and Volume Properties
Accessible surface: 480.932	Positive charged surface: 302.997	Negative charged surface: 177.935	Volume: 239.5
Hydrophobic surface: 436.394	Hydrophilic surface: 44.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.