MMsINC Database Search


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MMsINC code: MMs03429142

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2ccc(cc2)C)=C1N(C)C

InChI:

InChI=1/C18H24N2O/c1-6-15-13(3)19-18(21)17(20(4)5)16(15)11-14-9-7-12(2)8-10-14/h7-10H,6,11H2,1-5H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.901 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.80499	SlogP: 3.16699	Reactive groups: 0

Topological Properties
Globularity: 0.249857	Sterimol/B1: 2.20551	Sterimol/B2: 2.47775	Sterimol/B3: 5.65688
Sterimol/B4: 8.07761	Sterimol/L: 13.2648

Surface and Volume Properties
Accessible surface: 519.508	Positive charged surface: 358.648	Negative charged surface: 160.86	Volume: 303
Hydrophobic surface: 438.807	Hydrophilic surface: 80.701

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.