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MMsINC code: MMs02853524

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

OC(CN(CC)CC)CNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H28N2O2/c1-3-23(4-2)16-19(24)15-22-21(25)20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-20,24H,3-4,15-16H2,1-2H3,(H,22,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.375 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -3.58471	SlogP: 2.6374	Reactive groups: 0

Topological Properties
Globularity: 0.115357	Sterimol/B1: 2.07574	Sterimol/B2: 4.3206	Sterimol/B3: 6.456
Sterimol/B4: 6.64587	Sterimol/L: 16.9752

Surface and Volume Properties
Accessible surface: 656.37	Positive charged surface: 434.771	Negative charged surface: 221.599	Volume: 360.75
Hydrophobic surface: 546.762	Hydrophilic surface: 109.608

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02853525
PUBCHEM-ZINC02017806