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MMsINC code: MMs00304179

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8932 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.37632	SlogP: 1.2743	Reactive groups: 0

Topological Properties
Globularity: 0.0367329	Sterimol/B1: 2.48889	Sterimol/B2: 2.67275	Sterimol/B3: 4.75903
Sterimol/B4: 7.16907	Sterimol/L: 20.1325

Surface and Volume Properties
Accessible surface: 657.199	Positive charged surface: 457.184	Negative charged surface: 188.944	Volume: 358.75
Hydrophobic surface: 532.424	Hydrophilic surface: 124.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00304180
ASINEX-ZINC04110976