MMsINC Database Search


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MMsINC code: MMs02004548

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C23H23N3O4/c1-16-5-4-6-17(13-16)24-23(29)22(28)19-14-26(20-8-3-2-7-18(19)20)15-21(27)25-9-11-30-12-10-25/h2-8,13-14H,9-12,15H2,1H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.479 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -4.70211	SlogP: 2.89632	Reactive groups: 0

Topological Properties
Globularity: 0.0432235	Sterimol/B1: 2.95388	Sterimol/B2: 4.34338	Sterimol/B3: 4.46122
Sterimol/B4: 8.79638	Sterimol/L: 17.9553

Surface and Volume Properties
Accessible surface: 687.668	Positive charged surface: 447.145	Negative charged surface: 235.441	Volume: 387.875
Hydrophobic surface: 570.549	Hydrophilic surface: 117.119

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: no related molecules available.