MMsINC Database Search


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MMsINC code: MMs02636063

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ccncc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H18N2O/c1-16(2,3)13-6-4-12(5-7-13)15(19)18-14-8-10-17-11-9-14/h4-11H,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3857 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.11631	SlogP: 3.6314	Reactive groups: 0

Topological Properties
Globularity: 0.0413479	Sterimol/B1: 2.45572	Sterimol/B2: 3.08236	Sterimol/B3: 4.56099
Sterimol/B4: 4.64632	Sterimol/L: 15.6693

Surface and Volume Properties
Accessible surface: 498.167	Positive charged surface: 329.1	Negative charged surface: 169.066	Volume: 263.625
Hydrophobic surface: 393.421	Hydrophilic surface: 104.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.