MMsINC Database Search


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MMsINC code: MMs00497477

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(Cc1nc2c(n1CCC)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O/c1-3-12-20-17-7-5-4-6-16(17)19-18(20)13-21-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4719 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.35159	SlogP: 4.86652	Reactive groups: 0

Topological Properties
Globularity: 0.065784	Sterimol/B1: 2.01069	Sterimol/B2: 3.52714	Sterimol/B3: 3.81008
Sterimol/B4: 8.70096	Sterimol/L: 16.671

Surface and Volume Properties
Accessible surface: 554.446	Positive charged surface: 339.897	Negative charged surface: 214.55	Volume: 293.5
Hydrophobic surface: 496.419	Hydrophilic surface: 58.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.