MMsINC Database Search


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MMsINC code: MMs02811250

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

n1c2c(n(CC(CC)C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C18H20N2/c1-3-14(2)13-20-17-12-8-7-11-16(17)19-18(20)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1673 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -5.63022	SlogP: 5.0158	Reactive groups: 0

Topological Properties
Globularity: 0.145426	Sterimol/B1: 2.42835	Sterimol/B2: 2.71817	Sterimol/B3: 4.26111
Sterimol/B4: 9.05898	Sterimol/L: 13.7313

Surface and Volume Properties
Accessible surface: 505.445	Positive charged surface: 309.779	Negative charged surface: 195.667	Volume: 285.375
Hydrophobic surface: 446.728	Hydrophilic surface: 58.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.