MMsINC Database Search


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MMsINC code: MMs01067502

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H23N3O/c26-22(11-5-6-16-14-24-20-9-3-1-7-18(16)20)23-13-12-17-15-25-21-10-4-2-8-19(17)21/h1-4,7-10,14-15,24-25H,5-6,11-13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5086 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -4.08534	SlogP: 4.33074	Reactive groups: 0

Topological Properties
Globularity: 0.0501313	Sterimol/B1: 2.56348	Sterimol/B2: 2.93494	Sterimol/B3: 4.30654
Sterimol/B4: 6.82121	Sterimol/L: 19.8334

Surface and Volume Properties
Accessible surface: 662.292	Positive charged surface: 415.618	Negative charged surface: 237.508	Volume: 355.125
Hydrophobic surface: 519.55	Hydrophilic surface: 142.742

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.