MMsINC Database Search


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MMsINC code: MMs01066930

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(Nc1c2CCCCc2ccc1)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H23N3O/c1-14-10-11-17(12-15(14)2)20-13-21(25-24-20)22(26)23-19-9-5-7-16-6-3-4-8-18(16)19/h5,7,9-13H,3-4,6,8H2,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7908 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -6.84964	SlogP: 4.82458	Reactive groups: 0

Topological Properties
Globularity: 0.0181429	Sterimol/B1: 2.84323	Sterimol/B2: 3.42083	Sterimol/B3: 4.70286
Sterimol/B4: 5.22207	Sterimol/L: 19.4436

Surface and Volume Properties
Accessible surface: 635.591	Positive charged surface: 393.664	Negative charged surface: 241.928	Volume: 346
Hydrophobic surface: 540.418	Hydrophilic surface: 95.173

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.