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MMsINC code: MMs01722683

Type: Tautomer
Formula: C₂₃H₂₉N₃O₃

SMILES:

O=C1N(CCCC(=O)NCCCN(CC)CC)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C23H29N3O3/c1-3-25(4-2)15-8-14-24-20(27)13-7-16-26-22(28)18-11-5-9-17-10-6-12-19(21(17)18)23(26)29/h5-6,9-12H,3-4,7-8,13-16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5132 kcal/mol

Physical Properties
Molecular Weight: 395.503 g/mol	logS: -4.82295	SlogP: 3.0641	Reactive groups: 0

Topological Properties
Globularity: 0.0336289	Sterimol/B1: 2.65161	Sterimol/B2: 2.82235	Sterimol/B3: 4.81185
Sterimol/B4: 6.96051	Sterimol/L: 21.7946

Surface and Volume Properties
Accessible surface: 719.855	Positive charged surface: 486.627	Negative charged surface: 222.97	Volume: 394.375
Hydrophobic surface: 566.164	Hydrophilic surface: 153.691

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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Parent related molecule:

MMs01722682
ENAMINE-ZINC07141041