MMsINC Database Search


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MMsINC code: MMs03432105

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C1NC(C(C)C)=C(C)C(Cc2cc(cc(c2)C)C)=C1N

InChI:

InChI=1/C18H24N2O/c1-10(2)17-13(5)15(16(19)18(21)20-17)9-14-7-11(3)6-12(4)8-14/h6-8,10H,9,19H2,1-5H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2907 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.9607	SlogP: 3.11851	Reactive groups: 0

Topological Properties
Globularity: 0.150846	Sterimol/B1: 1.9919	Sterimol/B2: 3.73468	Sterimol/B3: 4.14858
Sterimol/B4: 8.65291	Sterimol/L: 14.1237

Surface and Volume Properties
Accessible surface: 539.113	Positive charged surface: 348.476	Negative charged surface: 190.637	Volume: 303
Hydrophobic surface: 400.76	Hydrophilic surface: 138.353

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.