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MMsINC code: MMs02598963

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CCC)c1ccc(Nc2c3c(ncc2C(O)=O)c(ccc3)CC)cc1

InChI:

InChI=1/C21H22N2O3/c1-3-12-26-16-10-8-15(9-11-16)23-20-17-7-5-6-14(4-2)19(17)22-13-18(20)21(24)25/h5-11,13H,3-4,12H2,1-2H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.672 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.81819	SlogP: 5.02777	Reactive groups: 0

Topological Properties
Globularity: 0.15861	Sterimol/B1: 2.72617	Sterimol/B2: 3.65819	Sterimol/B3: 6.12452
Sterimol/B4: 7.86222	Sterimol/L: 16.5226

Surface and Volume Properties
Accessible surface: 634.955	Positive charged surface: 430.493	Negative charged surface: 201.682	Volume: 344
Hydrophobic surface: 480.656	Hydrophilic surface: 154.299

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02598964
OTAVA-ZINC05510891