MMsINC Database Search


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MMsINC code: MMs00504252

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

n1c2c(n(c1)Cc1c(C)c(cc(C)c1C)C)cccc2

InChI:

InChI=1/C18H20N2/c1-12-9-13(2)15(4)16(14(12)3)10-20-11-19-17-7-5-6-8-18(17)20/h5-9,11H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3432 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -5.36217	SlogP: 4.58468	Reactive groups: 0

Topological Properties
Globularity: 0.119623	Sterimol/B1: 2.19604	Sterimol/B2: 3.75939	Sterimol/B3: 3.87638
Sterimol/B4: 7.42515	Sterimol/L: 14.0774

Surface and Volume Properties
Accessible surface: 502.363	Positive charged surface: 305.878	Negative charged surface: 196.485	Volume: 282.25
Hydrophobic surface: 470.227	Hydrophilic surface: 32.136

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.