MMsINC Database Search


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MMsINC code: MMs03187994

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

N=1N(CCC=1c1c(cc(cc1C)C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0257 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -4.83381	SlogP: 4.22626	Reactive groups: 0

Topological Properties
Globularity: 0.140549	Sterimol/B1: 3.80372	Sterimol/B2: 4.75085	Sterimol/B3: 4.76548
Sterimol/B4: 5.03053	Sterimol/L: 16.0362

Surface and Volume Properties
Accessible surface: 533.977	Positive charged surface: 332.149	Negative charged surface: 201.828	Volume: 285.375
Hydrophobic surface: 524.844	Hydrophilic surface: 9.1329999999999

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.