MMsINC Database Search


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MMsINC code: MMs03345870

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

Oc1ccc(cc1N=Nc1c(cc(cc1C)C)C)C

InChI:

InChI=1/C16H18N2O/c1-10-5-6-15(19)14(9-10)17-18-16-12(3)7-11(2)8-13(16)4/h5-9,19H,1-4H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.361 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.18451	SlogP: 5.04128	Reactive groups: 0

Topological Properties
Globularity: 0.0641656	Sterimol/B1: 2.54894	Sterimol/B2: 2.89633	Sterimol/B3: 4.53165
Sterimol/B4: 6.31147	Sterimol/L: 15.0098

Surface and Volume Properties
Accessible surface: 519.834	Positive charged surface: 323.827	Negative charged surface: 196.007	Volume: 267.125
Hydrophobic surface: 475.07	Hydrophilic surface: 44.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.