MMsINC Database Search


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MMsINC code: MMs00078995

Type: Neutral
Formula: C₁₉H₁₅NO

SMILES:

O=C1Nc2c(ccc3c2cccc3)C(C1)c1ccccc1

InChI:

InChI=1/C19H15NO/c21-18-12-17(13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)19(16)20-18/h1-11,17H,12H2,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9009 kcal/mol

Physical Properties
Molecular Weight: 273.335 g/mol	logS: -5.1731	SlogP: 4.3139	Reactive groups: 0

Topological Properties
Globularity: 0.200715	Sterimol/B1: 2.33012	Sterimol/B2: 4.53659	Sterimol/B3: 5.08018
Sterimol/B4: 6.53599	Sterimol/L: 13.7301

Surface and Volume Properties
Accessible surface: 486.712	Positive charged surface: 255.243	Negative charged surface: 221.14	Volume: 270.5
Hydrophobic surface: 432.983	Hydrophilic surface: 53.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.