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MMsINC code: MMs00292453

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O=C1c2c(cccc2NC(=O)CCN2CCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C22H22N2O3/c25-19(11-14-24-12-4-1-5-13-24)23-18-10-6-9-17-20(18)22(27)16-8-3-2-7-15(16)21(17)26/h2-3,6-10H,1,4-5,11-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1665 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.62105	SlogP: 3.2765	Reactive groups: 0

Topological Properties
Globularity: 0.0144836	Sterimol/B1: 2.88829	Sterimol/B2: 3.14206	Sterimol/B3: 3.36642
Sterimol/B4: 8.50585	Sterimol/L: 18.6049

Surface and Volume Properties
Accessible surface: 620.468	Positive charged surface: 410.492	Negative charged surface: 209.976	Volume: 347.25
Hydrophobic surface: 526.392	Hydrophilic surface: 94.076

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

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Ions/Tautomers related molecules

MMs00292454
ASINEX-ZINC03896930