MMsINC Database Search


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MMsINC code: MMs02128007

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

OC(Cc1cccnc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H17NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)14-16-8-7-13-20-15-16/h1-13,15,21H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.648 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -3.49503	SlogP: 3.87167	Reactive groups: 0

Topological Properties
Globularity: 0.227777	Sterimol/B1: 3.37654	Sterimol/B2: 3.69117	Sterimol/B3: 4.40755
Sterimol/B4: 6.86703	Sterimol/L: 14.2187

Surface and Volume Properties
Accessible surface: 498.619	Positive charged surface: 299.9	Negative charged surface: 198.719	Volume: 283.75
Hydrophobic surface: 467.732	Hydrophilic surface: 30.887

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.