MMsINC Database Search


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MMsINC code: MMs03646543

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C1N(N=C(CC1)C(=O)Nc1ccc(cc1)CCCC)c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O2/c1-3-4-5-17-8-10-18(11-9-17)23-22(27)20-14-15-21(26)25(24-20)19-12-6-16(2)7-13-19/h6-13H,3-5,14-15H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.94 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -6.42163	SlogP: 4.45909	Reactive groups: 0

Topological Properties
Globularity: 0.0284595	Sterimol/B1: 2.51802	Sterimol/B2: 4.38614	Sterimol/B3: 5.54993
Sterimol/B4: 5.85415	Sterimol/L: 21.3365

Surface and Volume Properties
Accessible surface: 685.345	Positive charged surface: 441.284	Negative charged surface: 244.06	Volume: 370.375
Hydrophobic surface: 582.951	Hydrophilic surface: 102.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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.