MMsINC Database Search


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MMsINC code: MMs01794472

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(NCCC)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-3-12-23-22(26)19-13-17-16-6-4-5-7-18(16)24-21(17)20(25-19)15-10-8-14(2)9-11-15/h4-11,13,24H,3,12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1798 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.96045	SlogP: 4.83132	Reactive groups: 0

Topological Properties
Globularity: 0.0204586	Sterimol/B1: 2.65663	Sterimol/B2: 2.89197	Sterimol/B3: 5.79436
Sterimol/B4: 8.87298	Sterimol/L: 17.3005

Surface and Volume Properties
Accessible surface: 638.157	Positive charged surface: 372.493	Negative charged surface: 248.743	Volume: 347.375
Hydrophobic surface: 546.724	Hydrophilic surface: 91.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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.