MMsINC Database Search


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MMsINC code: MMs00908860

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.891 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.18446	SlogP: 4.06764	Reactive groups: 0

Topological Properties
Globularity: 0.051232	Sterimol/B1: 3.36616	Sterimol/B2: 4.03096	Sterimol/B3: 4.84834
Sterimol/B4: 6.78665	Sterimol/L: 17.4071

Surface and Volume Properties
Accessible surface: 624.177	Positive charged surface: 418.801	Negative charged surface: 200.158	Volume: 352.5
Hydrophobic surface: 551.425	Hydrophilic surface: 72.752

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.