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MMsINC code: MMs02859841

Type: Neutral
Formula: C₂₁H₂₈N₂O₃

SMILES:

O(CC(N(CC)CC)C(OC)c1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C21H28N2O3/c1-4-23(5-2)19(20(25-3)17-12-8-6-9-13-17)16-26-21(24)22-18-14-10-7-11-15-18/h6-15,19-20H,4-5,16H2,1-3H3,(H,22,24)/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.096 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -4.12664	SlogP: 4.4287	Reactive groups: 0

Topological Properties
Globularity: 0.174153	Sterimol/B1: 2.46465	Sterimol/B2: 3.92518	Sterimol/B3: 6.87515
Sterimol/B4: 8.29344	Sterimol/L: 16.4853

Surface and Volume Properties
Accessible surface: 640.154	Positive charged surface: 416.102	Negative charged surface: 224.052	Volume: 365.375
Hydrophobic surface: 553.586	Hydrophilic surface: 86.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02859842
PUBCHEM-ZINC02033296