MMsINC Database Search


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MMsINC code: MMs01833134

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C)c1cc(\N=C\2/c3c4N(CCCc4ccc3)C/2=O)ccc1

InChI:

InChI=1/C18H16N2O2/c1-22-14-8-3-7-13(11-14)19-16-15-9-2-5-12-6-4-10-20(17(12)15)18(16)21/h2-3,5,7-9,11H,4,6,10H2,1H3/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5779 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.28938	SlogP: 3.10877	Reactive groups: 0

Topological Properties
Globularity: 0.0751082	Sterimol/B1: 2.18845	Sterimol/B2: 3.1531	Sterimol/B3: 4.63656
Sterimol/B4: 6.55991	Sterimol/L: 14.668

Surface and Volume Properties
Accessible surface: 512.097	Positive charged surface: 348.133	Negative charged surface: 163.964	Volume: 279.625
Hydrophobic surface: 437.122	Hydrophilic surface: 74.975

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.