MMsINC Database Search


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MMsINC code: MMs00158336

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)N2CCCCC2)cc1

InChI:

InChI=1/C22H23N3O2/c1-27-17-11-9-16(10-12-17)23-21-15-19(18-7-3-4-8-20(18)24-21)22(26)25-13-5-2-6-14-25/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.226 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.74967	SlogP: 4.6131	Reactive groups: 0

Topological Properties
Globularity: 0.0551051	Sterimol/B1: 3.0814	Sterimol/B2: 4.33251	Sterimol/B3: 4.50973
Sterimol/B4: 6.81085	Sterimol/L: 18.5187

Surface and Volume Properties
Accessible surface: 630.637	Positive charged surface: 435.645	Negative charged surface: 190.215	Volume: 355
Hydrophobic surface: 560.365	Hydrophilic surface: 70.272

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.