MMsINC Database Search


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MMsINC code: MMs00788390

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(CCn1c2c(nc1CCCNC=O)cccc2)c1ccccc1CC=C

InChI:

InChI=1/C22H25N3O2/c1-2-8-18-9-3-6-12-21(18)27-16-15-25-20-11-5-4-10-19(20)24-22(25)13-7-14-23-17-26/h2-6,9-12,17H,1,7-8,13-16H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8238 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.83894	SlogP: 3.78874	Reactive groups: 0

Topological Properties
Globularity: 0.1691	Sterimol/B1: 2.097	Sterimol/B2: 4.37895	Sterimol/B3: 6.96965
Sterimol/B4: 10.385	Sterimol/L: 15.3514

Surface and Volume Properties
Accessible surface: 680.576	Positive charged surface: 442.645	Negative charged surface: 237.931	Volume: 373
Hydrophobic surface: 520.702	Hydrophilic surface: 159.874

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.