MMsINC Database Search


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MMsINC code: MMs03216818

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C(=O)C)CCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C17H16N2O2/c1-12(20)21-11-10-18-17-13-6-2-4-8-15(13)19-16-9-5-3-7-14(16)17/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.162 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.03209	SlogP: 3.363	Reactive groups: 0

Topological Properties
Globularity: 0.044272	Sterimol/B1: 2.55232	Sterimol/B2: 4.13087	Sterimol/B3: 5.80586
Sterimol/B4: 6.48091	Sterimol/L: 14.8835

Surface and Volume Properties
Accessible surface: 520.928	Positive charged surface: 311.464	Negative charged surface: 201.941	Volume: 276.125
Hydrophobic surface: 434.555	Hydrophilic surface: 86.373

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.