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MMsINC code: MMs01530948

Type: Neutral
Formula: C₂₂H₂₅N₃O₅

SMILES:

O(C(=O)c1ccc(cc1NC(=O)CN1CCN(CC1)c1ccccc1)C(OC)=O)C

InChI:

InChI=1/C22H25N3O5/c1-29-21(27)16-8-9-18(22(28)30-2)19(14-16)23-20(26)15-24-10-12-25(13-11-24)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.022 kcal/mol

Physical Properties
Molecular Weight: 411.458 g/mol	logS: -4.11891	SlogP: 2.0205	Reactive groups: 0

Topological Properties
Globularity: 0.0344521	Sterimol/B1: 1.98832	Sterimol/B2: 3.36528	Sterimol/B3: 3.86719
Sterimol/B4: 11.9049	Sterimol/L: 18.422

Surface and Volume Properties
Accessible surface: 714.54	Positive charged surface: 526.301	Negative charged surface: 188.239	Volume: 391.5
Hydrophobic surface: 598.716	Hydrophilic surface: 115.824

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

MMs01530949
ENAMINE-ZINC04057974