MMsINC Database Search


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MMsINC code: MMs03429190

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(ccc2)C)=C1N(C)C

InChI:

InChI=1/C18H24N2O/c1-6-15-13(3)19-18(21)17(20(4)5)16(15)11-14-9-7-8-12(2)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)=118.596 kcal/mol

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

Topological Properties
Globularity: 0.247338	Sterimol/B1: 2.37551	Sterimol/B2: 4.23306	Sterimol/B3: 5.60601
Sterimol/B4: 6.78303	Sterimol/L: 12.8717

Surface and Volume Properties
Accessible surface: 511.717	Positive charged surface: 348.155	Negative charged surface: 163.562	Volume: 301.625
Hydrophobic surface: 430.947	Hydrophilic surface: 80.77

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.