MMsINC Database Search


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MMsINC code: MMs00524593

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)CC1CCc3c1cccc3)cccc2

InChI:

InChI=1/C22H23N3O2/c26-21(15-17-10-9-16-5-1-2-6-18(16)17)24-11-13-25(14-12-24)22-23-19-7-3-4-8-20(19)27-22/h1-8,17H,9-15H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.374 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.35785	SlogP: 3.59647	Reactive groups: 0

Topological Properties
Globularity: 0.041371	Sterimol/B1: 2.61952	Sterimol/B2: 3.28185	Sterimol/B3: 4.62567
Sterimol/B4: 5.94657	Sterimol/L: 19.2628

Surface and Volume Properties
Accessible surface: 633.724	Positive charged surface: 436.363	Negative charged surface: 197.36	Volume: 352.125
Hydrophobic surface: 570.357	Hydrophilic surface: 63.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.