MMsINC Database Search


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MMsINC code: MMs03203020

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NC)ccc2NCC

InChI:

InChI=1/C17H16N2O2/c1-3-19-13-9-8-12(18-2)14-15(13)17(21)11-7-5-4-6-10(11)16(14)20/h4-9,18-19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7603 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.80513	SlogP: 2.9355	Reactive groups: 0

Topological Properties
Globularity: 0.0178025	Sterimol/B1: 2.37602	Sterimol/B2: 2.3878	Sterimol/B3: 2.71088
Sterimol/B4: 9.57009	Sterimol/L: 14.2394

Surface and Volume Properties
Accessible surface: 502.632	Positive charged surface: 345.175	Negative charged surface: 157.457	Volume: 270.625
Hydrophobic surface: 402.219	Hydrophilic surface: 100.413

Pharmacophoric Properties
Hydrogen bond donors: 2	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.