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MMsINC code: MMs02856038

Type: Neutral
Formula: C₂₁H₂₈N₂O₃

SMILES:

O(C(=O)c1ccc(NCCC)cc1)CC(O)CN(Cc1ccccc1)C

InChI:

InChI=1/C21H28N2O3/c1-3-13-22-19-11-9-18(10-12-19)21(25)26-16-20(24)15-23(2)14-17-7-5-4-6-8-17/h4-12,20,22,24H,3,13-16H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0555 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -3.5553	SlogP: 3.4246	Reactive groups: 0

Topological Properties
Globularity: 0.0278014	Sterimol/B1: 1.969	Sterimol/B2: 3.72625	Sterimol/B3: 4.11688
Sterimol/B4: 8.06337	Sterimol/L: 21.9567

Surface and Volume Properties
Accessible surface: 703.167	Positive charged surface: 477.975	Negative charged surface: 225.192	Volume: 371.5
Hydrophobic surface: 575.26	Hydrophilic surface: 127.907

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

MMs02856039
PUBCHEM-ZINC02020736