MMsINC Database Search


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MMsINC code: MMs02706101

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(Nc1ccccc1N1CCCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H22N2O/c25-22(19-12-8-10-17-9-2-3-11-18(17)19)23-20-13-4-5-14-21(20)24-15-6-1-7-16-24/h2-5,8-14H,1,6-7,15-16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.933 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.91431	SlogP: 5.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0669622	Sterimol/B1: 3.43801	Sterimol/B2: 4.13683	Sterimol/B3: 5.41717
Sterimol/B4: 5.97697	Sterimol/L: 15.7665

Surface and Volume Properties
Accessible surface: 583.885	Positive charged surface: 364.362	Negative charged surface: 209.166	Volume: 334.125
Hydrophobic surface: 553.959	Hydrophilic surface: 29.926

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.