MMsINC Database Search


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MMsINC code: MMs01452522

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(NCCC(C)C)c1ccccc1Nc1cccc(C)c1C

InChI:

InChI=1/C20H26N2O/c1-14(2)12-13-21-20(23)17-9-5-6-10-19(17)22-18-11-7-8-15(3)16(18)4/h5-11,14,22H,12-13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.805 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -5.34514	SlogP: 4.82294	Reactive groups: 0

Topological Properties
Globularity: 0.104673	Sterimol/B1: 2.35474	Sterimol/B2: 3.98132	Sterimol/B3: 4.64279
Sterimol/B4: 10.3958	Sterimol/L: 15.1714

Surface and Volume Properties
Accessible surface: 605.163	Positive charged surface: 399.804	Negative charged surface: 205.359	Volume: 332.25
Hydrophobic surface: 531.617	Hydrophilic surface: 73.546

Pharmacophoric Properties
Hydrogen bond donors: 2	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.