MMsINC Database Search


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MMsINC code: MMs02631300

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O(C)c1cc(\N=C\c2ccc(N(C)C)cc2)ccc1

InChI:

InChI=1/C16H18N2O/c1-18(2)15-9-7-13(8-10-15)12-17-14-5-4-6-16(11-14)19-3/h4-12H,1-3H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0779 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.28741	SlogP: 3.5118	Reactive groups: 0

Topological Properties
Globularity: 0.0208078	Sterimol/B1: 2.51836	Sterimol/B2: 3.2575	Sterimol/B3: 3.43765
Sterimol/B4: 4.58606	Sterimol/L: 17.7483

Surface and Volume Properties
Accessible surface: 527.981	Positive charged surface: 390.245	Negative charged surface: 137.736	Volume: 268.75
Hydrophobic surface: 502.378	Hydrophilic surface: 25.603

Pharmacophoric Properties
Hydrogen bond donors: 0	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.