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MMsINC code: MMs00304180

Type: Ionized
Formula: C₂₁H₂₄N₃O₄+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)CN1C(=O)c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C21H23N3O4/c25-18(22-8-3-9-23-10-12-28-13-11-23)14-24-20(26)16-6-1-4-15-5-2-7-17(19(15)16)21(24)27/h1-2,4-7H,3,8-14H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8603 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -4.35193	SlogP: -0.1428	Reactive groups: 0

Topological Properties
Globularity: 0.0554302	Sterimol/B1: 2.53203	Sterimol/B2: 3.52375	Sterimol/B3: 4.41943
Sterimol/B4: 7.79168	Sterimol/L: 18.9528

Surface and Volume Properties
Accessible surface: 657.635	Positive charged surface: 460.362	Negative charged surface: 187.019	Volume: 368.375
Hydrophobic surface: 508.768	Hydrophilic surface: 148.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00304179
ASINEX-ZINC04110976