MMsINC Database Search


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MMsINC code: MMs01978903

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C(NCc1cc2cc(n(c2cc1)C)C)C

InChI:

InChI=1/C13H16N2O/c1-9-6-12-7-11(8-14-10(2)16)4-5-13(12)15(9)3/h4-7H,8H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1782 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.03567	SlogP: 2.74842	Reactive groups: 0

Topological Properties
Globularity: 0.0643146	Sterimol/B1: 2.70517	Sterimol/B2: 3.16043	Sterimol/B3: 3.61415
Sterimol/B4: 5.63958	Sterimol/L: 14.507

Surface and Volume Properties
Accessible surface: 470.747	Positive charged surface: 305.088	Negative charged surface: 160.095	Volume: 225.25
Hydrophobic surface: 402.211	Hydrophilic surface: 68.536

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