MMsINC Database Search


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MMsINC code: MMs03918089

Type: Neutral
Formula: C₁₅H₂₀N₂

SMILES:

[nH]1c(CC2=NC(=C)C(C)=C2C)c(C)c(C)c1C

InChI:

InChI=1/C15H20N2/c1-8-10(3)14(16-12(8)5)7-15-11(4)9(2)13(6)17-15/h17H,5,7H2,1-4,6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5738 kcal/mol

Physical Properties
Molecular Weight: 228.339 g/mol	logS: -2.32684	SlogP: 3.78713	Reactive groups: 1

Topological Properties
Globularity: 0.171182	Sterimol/B1: 2.99686	Sterimol/B2: 4.51557	Sterimol/B3: 4.5703
Sterimol/B4: 5.50648	Sterimol/L: 13.1338

Surface and Volume Properties
Accessible surface: 498.075	Positive charged surface: 324.602	Negative charged surface: 173.473	Volume: 257
Hydrophobic surface: 422.499	Hydrophilic surface: 75.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs03918090
SIAL-ZINC04531941