MMsINC Database Search


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MMsINC code: MMs01722637

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O=C1N(CCCC(=O)N2CCN(CC2)C(=O)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C22H23N3O4/c1-15(26)23-11-13-24(14-12-23)19(27)9-4-10-25-21(28)17-7-2-5-16-6-3-8-18(20(16)17)22(25)29/h2-3,5-8H,4,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1283 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.18566	SlogP: 1.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0473016	Sterimol/B1: 2.28284	Sterimol/B2: 4.776	Sterimol/B3: 5.04829
Sterimol/B4: 5.29782	Sterimol/L: 20.3612

Surface and Volume Properties
Accessible surface: 642.749	Positive charged surface: 417.997	Negative charged surface: 214.826	Volume: 368
Hydrophobic surface: 515.068	Hydrophilic surface: 127.681

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.