MMsINC Database Search


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MMsINC code: MMs00049297

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

OC(Cc1ncncc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H20N2O/c1-16(2,3)13-6-4-12(5-7-13)15(19)10-14-8-9-17-11-18-14/h4-9,11,15,19H,10H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3885 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -4.06063	SlogP: 3.14567	Reactive groups: 0

Topological Properties
Globularity: 0.060486	Sterimol/B1: 2.08684	Sterimol/B2: 3.49201	Sterimol/B3: 3.84476
Sterimol/B4: 4.65336	Sterimol/L: 15.6999

Surface and Volume Properties
Accessible surface: 512.508	Positive charged surface: 352.909	Negative charged surface: 159.599	Volume: 270.375
Hydrophobic surface: 372.214	Hydrophilic surface: 140.294

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.