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MMsINC code: MMs01177332

Type: Tautomer
Formula: C₂₂H₃₁N₃O₃

SMILES:

O1CCN(CC1)CCCN(Cc1n(ccc1)C)C(=O)COCc1ccccc1

InChI:

InChI=1/C22H31N3O3/c1-23-10-5-9-21(23)17-25(12-6-11-24-13-15-27-16-14-24)22(26)19-28-18-20-7-3-2-4-8-20/h2-5,7-10H,6,11-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9916 kcal/mol

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -2.21685	SlogP: 3.1848	Reactive groups: 0

Topological Properties
Globularity: 0.0833206	Sterimol/B1: 2.04502	Sterimol/B2: 3.07746	Sterimol/B3: 6.03963
Sterimol/B4: 10.9125	Sterimol/L: 18.379

Surface and Volume Properties
Accessible surface: 726.227	Positive charged surface: 532.634	Negative charged surface: 193.594	Volume: 398.375
Hydrophobic surface: 645.439	Hydrophilic surface: 80.788

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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Parent related molecule:

MMs01177331
COMGENEX-ZINC06669131