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MMsINC code: MMs01819702

Type: Neutral
Formula: C₂₂H₃₁N₃O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)CNCCCN(CC)CC

InChI:

InChI=1/C22H31N3O/c1-3-25(4-2)17-11-16-23-18-21(26)24-22(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-10,12-15,22-23H,3-4,11,16-18H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7201 kcal/mol

Physical Properties
Molecular Weight: 353.51 g/mol	logS: -3.81993	SlogP: 3.3092	Reactive groups: 0

Topological Properties
Globularity: 0.0721279	Sterimol/B1: 2.15536	Sterimol/B2: 5.32091	Sterimol/B3: 5.91147
Sterimol/B4: 6.35204	Sterimol/L: 19.0745

Surface and Volume Properties
Accessible surface: 707.917	Positive charged surface: 479.983	Negative charged surface: 227.934	Volume: 384.25
Hydrophobic surface: 612.109	Hydrophilic surface: 95.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01819703
IBS-ZINC02269602