MMsINC Database Search


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MMsINC code: MMs01014797

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C(NC1CCCCCC1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C19H26N2O/c1-13-14(2)21(3)18-11-10-15(12-17(13)18)19(22)20-16-8-6-4-5-7-9-16/h10-12,16H,4-9H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3867 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -4.17514	SlogP: 4.60694	Reactive groups: 0

Topological Properties
Globularity: 0.0332477	Sterimol/B1: 1.98909	Sterimol/B2: 3.08512	Sterimol/B3: 3.95526
Sterimol/B4: 7.05425	Sterimol/L: 17.4025

Surface and Volume Properties
Accessible surface: 573.091	Positive charged surface: 398.315	Negative charged surface: 168.971	Volume: 317.375
Hydrophobic surface: 533.422	Hydrophilic surface: 39.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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.