MMsINC Database Search


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MMsINC code: MMs03034973

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

Oc1cc(C)c(cc1NCc1cccnc1)\C=C\C

InChI:

InChI=1/C16H18N2O/c1-3-5-14-9-15(16(19)8-12(14)2)18-11-13-6-4-7-17-10-13/h3-10,18-19H,11H2,1-2H3/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7833 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.23016	SlogP: 4.00722	Reactive groups: 0

Topological Properties
Globularity: 0.0508134	Sterimol/B1: 2.41807	Sterimol/B2: 3.55493	Sterimol/B3: 3.68045
Sterimol/B4: 8.52257	Sterimol/L: 14.9096

Surface and Volume Properties
Accessible surface: 527.033	Positive charged surface: 356.023	Negative charged surface: 171.009	Volume: 267.125
Hydrophobic surface: 435.493	Hydrophilic surface: 91.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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.