MMsINC Database Search


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MMsINC code: MMs03088285

Type: Neutral
Formula: C₂₂H₃₀N₂O

SMILES:

O=C(N(CCC(C)C)CCC(C)C)\C=C\c1cc2c(nc1)cccc2

InChI:

InChI=1/C22H30N2O/c1-17(2)11-13-24(14-12-18(3)4)22(25)10-9-19-15-20-7-5-6-8-21(20)23-16-19/h5-10,15-18H,11-14H2,1-4H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5601 kcal/mol

Physical Properties
Molecular Weight: 338.495 g/mol	logS: -5.63822	SlogP: 5.1688	Reactive groups: 0

Topological Properties
Globularity: 0.0504228	Sterimol/B1: 2.99708	Sterimol/B2: 3.07817	Sterimol/B3: 4.04173
Sterimol/B4: 9.12642	Sterimol/L: 18.6995

Surface and Volume Properties
Accessible surface: 667.587	Positive charged surface: 432.216	Negative charged surface: 229.885	Volume: 371.75
Hydrophobic surface: 541.437	Hydrophilic surface: 126.15

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.