MMsINC Database Search


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MMsINC code: MMs02654126

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N1CCC(CC1)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H22N2O/c1-16-11-13-24(14-12-16)22(25)19-15-21(17-7-3-2-4-8-17)23-20-10-6-5-9-18(19)20/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4244 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.67811	SlogP: 4.7739	Reactive groups: 0

Topological Properties
Globularity: 0.103748	Sterimol/B1: 2.31598	Sterimol/B2: 4.33689	Sterimol/B3: 5.71947
Sterimol/B4: 8.56337	Sterimol/L: 15.4861

Surface and Volume Properties
Accessible surface: 594.322	Positive charged surface: 366.5	Negative charged surface: 217.487	Volume: 336
Hydrophobic surface: 529.14	Hydrophilic surface: 65.182

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.