MMsINC Database Search


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MMsINC code: MMs00763137

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

Oc1c2nc(ccc2ccc1)\C=C\c1cc(ccc1C)C

InChI:

InChI=1/C19H17NO/c1-13-6-7-14(2)16(12-13)9-11-17-10-8-15-4-3-5-18(21)19(15)20-17/h3-12,21H,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7145 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -4.95951	SlogP: 4.72764	Reactive groups: 0

Topological Properties
Globularity: 0.00635121	Sterimol/B1: 2.51868	Sterimol/B2: 2.62564	Sterimol/B3: 2.65715
Sterimol/B4: 7.17937	Sterimol/L: 16.3069

Surface and Volume Properties
Accessible surface: 540.495	Positive charged surface: 303.549	Negative charged surface: 231.635	Volume: 287
Hydrophobic surface: 476.778	Hydrophilic surface: 63.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.