MMsINC Database Search


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MMsINC code: MMs00076804

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C)c1ccc(Nc2cc(nc3c2cccc3C)C)cc1

InChI:

InChI=1/C18H18N2O/c1-12-5-4-6-16-17(11-13(2)19-18(12)16)20-14-7-9-15(21-3)10-8-14/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.035 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.11798	SlogP: 4.60384	Reactive groups: 0

Topological Properties
Globularity: 0.0366089	Sterimol/B1: 3.02524	Sterimol/B2: 3.30507	Sterimol/B3: 4.26095
Sterimol/B4: 5.94002	Sterimol/L: 16.3153

Surface and Volume Properties
Accessible surface: 528.335	Positive charged surface: 347.217	Negative charged surface: 176.217	Volume: 284.5
Hydrophobic surface: 497.109	Hydrophilic surface: 31.226

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.