MMsINC Database Search


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MMsINC code: MMs00089907

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC(=O)NCc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C15H16N2O2/c1-12-2-4-14(5-3-12)19-11-15(18)17-10-13-6-8-16-9-7-13/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)=57.7956 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.59151	SlogP: 2.35162	Reactive groups: 0

Topological Properties
Globularity: 0.038279	Sterimol/B1: 2.76652	Sterimol/B2: 3.62082	Sterimol/B3: 3.62398
Sterimol/B4: 5.11475	Sterimol/L: 17.313

Surface and Volume Properties
Accessible surface: 530.038	Positive charged surface: 352.785	Negative charged surface: 177.253	Volume: 258.625
Hydrophobic surface: 446.356	Hydrophilic surface: 83.682

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.