MMsINC Database Search


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MMsINC code: MMs00685815

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1C(C)C)cccc2)c1cc(cc(c1)C)CC

InChI:

InChI=1/C22H28N2O2/c1-5-17-10-16(4)11-19(12-17)26-14-18(25)13-24-21-9-7-6-8-20(21)23-22(24)15(2)3/h6-12,15,18,25H,5,13-14H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1317 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.19966	SlogP: 4.73679	Reactive groups: 0

Topological Properties
Globularity: 0.109634	Sterimol/B1: 2.49396	Sterimol/B2: 4.39556	Sterimol/B3: 6.82073
Sterimol/B4: 7.34604	Sterimol/L: 17.5949

Surface and Volume Properties
Accessible surface: 673.458	Positive charged surface: 437.593	Negative charged surface: 235.865	Volume: 370.5
Hydrophobic surface: 555.653	Hydrophilic surface: 117.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.