MMsINC Database Search


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MMsINC code: MMs03375779

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

ON1C(C)(C)C(CC1(C)C)CNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C22H27N3O/c1-21(2)13-15(22(3,4)25(21)26)14-23-20-16-9-5-7-11-18(16)24-19-12-8-6-10-17(19)20/h5-12,15,26H,13-14H2,1-4H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.615 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -4.92267	SlogP: 5.0682	Reactive groups: 0

Topological Properties
Globularity: 0.11709	Sterimol/B1: 3.35407	Sterimol/B2: 4.42243	Sterimol/B3: 5.40718
Sterimol/B4: 7.71412	Sterimol/L: 14.7088

Surface and Volume Properties
Accessible surface: 598.337	Positive charged surface: 365.698	Negative charged surface: 225.193	Volume: 357.625
Hydrophobic surface: 463.911	Hydrophilic surface: 134.426

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.