MMsINC Database Search


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MMsINC code: MMs00318675

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(NCCc1ccccc1)c1cccnc1NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.741 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -4.03933	SlogP: 3.70864	Reactive groups: 0

Topological Properties
Globularity: 0.0449242	Sterimol/B1: 2.92161	Sterimol/B2: 3.58754	Sterimol/B3: 3.77033
Sterimol/B4: 8.93474	Sterimol/L: 19.8934

Surface and Volume Properties
Accessible surface: 670.35	Positive charged surface: 428.666	Negative charged surface: 241.685	Volume: 356.375
Hydrophobic surface: 613.527	Hydrophilic surface: 56.823

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.