MMsINC Database Search


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MMsINC code: MMs02652369

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C(C(=O)NCc1ccncc1)c1ccccc1)C

InChI:

InChI=1/C15H16N2O2/c1-19-14(13-5-3-2-4-6-13)15(18)17-11-12-7-9-16-10-8-12/h2-10,14H,11H2,1H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8513 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.18341	SlogP: 2.4474	Reactive groups: 0

Topological Properties
Globularity: 0.132807	Sterimol/B1: 2.06213	Sterimol/B2: 3.24561	Sterimol/B3: 3.92348
Sterimol/B4: 8.75963	Sterimol/L: 12.4089

Surface and Volume Properties
Accessible surface: 517.334	Positive charged surface: 362.016	Negative charged surface: 155.318	Volume: 255.875
Hydrophobic surface: 462.622	Hydrophilic surface: 54.712

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