MMsINC Database Search


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MMsINC code: MMs01622728

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(NC(C)c1cc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C19H17NO/c1-14(20-19(21)16-8-3-2-4-9-16)17-12-11-15-7-5-6-10-18(15)13-17/h2-14H,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2767 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.504	SlogP: 4.4263	Reactive groups: 0

Topological Properties
Globularity: 0.0672008	Sterimol/B1: 2.1379	Sterimol/B2: 2.30606	Sterimol/B3: 4.98893
Sterimol/B4: 6.70823	Sterimol/L: 16.4257

Surface and Volume Properties
Accessible surface: 538.355	Positive charged surface: 283.672	Negative charged surface: 243.544	Volume: 283.625
Hydrophobic surface: 483.809	Hydrophilic surface: 54.546

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.