MMsINC Database Search


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MMsINC code: MMs00118627

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC(=O)NCc1cccnc1)c1ccccc1C

InChI:

InChI=1/C15H16N2O2/c1-12-5-2-3-7-14(12)19-11-15(18)17-10-13-6-4-8-16-9-13/h2-9H,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1385 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.27806	SlogP: 2.35162	Reactive groups: 0

Topological Properties
Globularity: 0.0366146	Sterimol/B1: 1.969	Sterimol/B2: 3.40629	Sterimol/B3: 3.8293
Sterimol/B4: 6.8351	Sterimol/L: 16.7796

Surface and Volume Properties
Accessible surface: 521.519	Positive charged surface: 348.002	Negative charged surface: 173.517	Volume: 256.75
Hydrophobic surface: 448.154	Hydrophilic surface: 73.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.