MMsINC Database Search


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MMsINC code: MMs02843412

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C(Nc1cc2Cc3c(-c2cc1)cccc3)\C=C\C

InChI:

InChI=1/C17H15NO/c1-2-5-17(19)18-14-8-9-16-13(11-14)10-12-6-3-4-7-15(12)16/h2-9,11H,10H2,1H3,(H,18,19)/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5522 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -5.31086	SlogP: 3.77237	Reactive groups: 0

Topological Properties
Globularity: 0.0116669	Sterimol/B1: 2.31543	Sterimol/B2: 2.88998	Sterimol/B3: 3.56154
Sterimol/B4: 5.24436	Sterimol/L: 16.9961

Surface and Volume Properties
Accessible surface: 506.866	Positive charged surface: 293.348	Negative charged surface: 202.164	Volume: 257.25
Hydrophobic surface: 442.773	Hydrophilic surface: 64.093

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.