MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00224546

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C1N(Cc2cc(ccc2C)C)C(=Nc2c1cc(NC(=O)CCC)cc2)C

InChI:

InChI=1/C22H25N3O2/c1-5-6-21(26)24-18-9-10-20-19(12-18)22(27)25(16(4)23-20)13-17-11-14(2)7-8-15(17)3/h7-12H,5-6,13H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5958 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.735	SlogP: 5.01434	Reactive groups: 0

Topological Properties
Globularity: 0.123027	Sterimol/B1: 2.18993	Sterimol/B2: 3.82098	Sterimol/B3: 5.96532
Sterimol/B4: 7.89322	Sterimol/L: 17.6515

Surface and Volume Properties
Accessible surface: 660.997	Positive charged surface: 428.866	Negative charged surface: 232.13	Volume: 365
Hydrophobic surface: 546.532	Hydrophilic surface: 114.465

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.