MMsINC Database Search


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MMsINC code: MMs00063669

Type: Neutral
Formula: C₁₉H₁₅NO

SMILES:

O=C1Nc2c(c3c(cc2)cccc3)C(C1)c1ccccc1

InChI:

InChI=1/C19H15NO/c21-18-12-16(13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)10-11-17(19)20-18/h1-11,16H,12H2,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5757 kcal/mol

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

Topological Properties
Globularity: 0.235955	Sterimol/B1: 2.36463	Sterimol/B2: 3.30487	Sterimol/B3: 5.82391
Sterimol/B4: 6.56812	Sterimol/L: 11.9146

Surface and Volume Properties
Accessible surface: 483.251	Positive charged surface: 253.492	Negative charged surface: 218.924	Volume: 269.875
Hydrophobic surface: 420.856	Hydrophilic surface: 62.395

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.