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MMsINC code: MMs03453679

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CC(O)CNCc1cccnc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H22N2O2/c24-20(15-23-14-17-5-4-12-22-13-17)16-25-21-10-8-19(9-11-21)18-6-2-1-3-7-18/h1-13,20,23-24H,14-16H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.301 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -3.9358	SlogP: 3.5445	Reactive groups: 0

Topological Properties
Globularity: 0.0195329	Sterimol/B1: 3.43893	Sterimol/B2: 3.52633	Sterimol/B3: 3.79722
Sterimol/B4: 5.11589	Sterimol/L: 22.7806

Surface and Volume Properties
Accessible surface: 656.28	Positive charged surface: 408.941	Negative charged surface: 236.268	Volume: 339.5
Hydrophobic surface: 569.733	Hydrophilic surface: 86.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03453680
PUBCHEM-ZINC05939861