MMsINC Database Search


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MMsINC code: MMs02683678

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

[nH]1c2c(nc1CC(C)c1cc(cc(c1)C)C)cccc2

InChI:

InChI=1/C18H20N2/c1-12-8-13(2)10-15(9-12)14(3)11-18-19-16-6-4-5-7-17(16)20-18/h4-10,14H,11H2,1-3H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3084 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -4.96386	SlogP: 4.52591	Reactive groups: 0

Topological Properties
Globularity: 0.0747285	Sterimol/B1: 2.07296	Sterimol/B2: 2.55538	Sterimol/B3: 4.87914
Sterimol/B4: 6.88086	Sterimol/L: 16.0247

Surface and Volume Properties
Accessible surface: 542.14	Positive charged surface: 347.466	Negative charged surface: 194.673	Volume: 282.75
Hydrophobic surface: 487.1	Hydrophilic surface: 55.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.