MMsINC Database Search


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MMsINC code: MMs01736783

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=CNC(C)c1cc2c3c(n(c2cc1)C)cccc3

InChI:

InChI=1/C16H16N2O/c1-11(17-10-19)12-7-8-16-14(9-12)13-5-3-4-6-15(13)18(16)2/h3-11H,1-2H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0184 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.78509	SlogP: 3.5932	Reactive groups: 0

Topological Properties
Globularity: 0.0569793	Sterimol/B1: 2.11035	Sterimol/B2: 4.38091	Sterimol/B3: 4.92965
Sterimol/B4: 5.43062	Sterimol/L: 14.4963

Surface and Volume Properties
Accessible surface: 490.116	Positive charged surface: 299.805	Negative charged surface: 178.377	Volume: 257.5
Hydrophobic surface: 394.586	Hydrophilic surface: 95.53

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