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MMsINC code: MMs01171894

Type: Neutral
Formula: C₂₁H₂₉N₃O₃

SMILES:

O(C(=O)CNC(=O)N(Cc1n(ccc1)Cc1ccccc1)CCCC)CC

InChI:

InChI=1/C21H29N3O3/c1-3-5-13-24(21(26)22-15-20(25)27-4-2)17-19-12-9-14-23(19)16-18-10-7-6-8-11-18/h6-12,14H,3-5,13,15-17H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.48 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -3.30387	SlogP: 3.944	Reactive groups: 1

Topological Properties
Globularity: 0.0736942	Sterimol/B1: 2.33243	Sterimol/B2: 3.68922	Sterimol/B3: 4.90206
Sterimol/B4: 9.72639	Sterimol/L: 20.2124

Surface and Volume Properties
Accessible surface: 705.34	Positive charged surface: 469.994	Negative charged surface: 235.346	Volume: 383.5
Hydrophobic surface: 554.533	Hydrophilic surface: 150.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.