MMsINC Database Search


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MMsINC code: MMs00465977

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)NC(CCCC)c1ccccc1

InChI:

InChI=1/C22H24N2O/c1-2-3-15-20(18-11-5-4-6-12-18)23-22(25)24-21-16-9-13-17-10-7-8-14-19(17)21/h4-14,16,20H,2-3,15H2,1H3,(H2,23,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.455 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -6.63339	SlogP: 5.9883	Reactive groups: 0

Topological Properties
Globularity: 0.141867	Sterimol/B1: 2.37073	Sterimol/B2: 3.643	Sterimol/B3: 5.82505
Sterimol/B4: 9.19152	Sterimol/L: 16.5344

Surface and Volume Properties
Accessible surface: 631.357	Positive charged surface: 380.766	Negative charged surface: 240.21	Volume: 344.5
Hydrophobic surface: 576.86	Hydrophilic surface: 54.497

Pharmacophoric Properties
Hydrogen bond donors: 2	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.