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MMsINC code: MMs00292454

Type: Ionized
Formula: C₂₂H₂₃N₂O₃+

SMILES:

O=C1c2c(cccc2NC(=O)CC[NH+]2CCCCC2)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7408 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -4.59666	SlogP: 1.8594	Reactive groups: 0

Topological Properties
Globularity: 0.0199319	Sterimol/B1: 3.14776	Sterimol/B2: 3.2146	Sterimol/B3: 3.45474
Sterimol/B4: 9.10796	Sterimol/L: 18.1289

Surface and Volume Properties
Accessible surface: 620.478	Positive charged surface: 420.682	Negative charged surface: 199.796	Volume: 355.75
Hydrophobic surface: 503.846	Hydrophilic surface: 116.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00292453
ASINEX-ZINC03896930