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MMsINC code: MMs01990519

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H24N2O3/c1-14-12-15(2)19(16(3)13-14)22-8-10-23(11-9-22)20(24)17-6-4-5-7-18(17)21(25)26/h4-7,12-13H,8-11H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.658 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.05987	SlogP: 3.27246	Reactive groups: 0

Topological Properties
Globularity: 0.109622	Sterimol/B1: 2.88397	Sterimol/B2: 4.30458	Sterimol/B3: 5.69463
Sterimol/B4: 5.8119	Sterimol/L: 16.4605

Surface and Volume Properties
Accessible surface: 597.59	Positive charged surface: 391.911	Negative charged surface: 205.679	Volume: 345.25
Hydrophobic surface: 490.857	Hydrophilic surface: 106.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01990520
IFLAB-ZINC02457408