MMsINC Database Search


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MMsINC code: MMs01169239

Type: Neutral
Formula: C₂₃H₂₉N₃O₄

SMILES:

O(Cc1ccccc1)CC(=O)N(C(C)C)CC(=O)NCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C23H29N3O4/c1-17(2)26(23(29)16-30-15-19-7-5-4-6-8-19)14-22(28)24-13-21(27)25-20-11-9-18(3)10-12-20/h4-12,17H,13-16H2,1-3H3,(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.901 kcal/mol

Physical Properties
Molecular Weight: 411.502 g/mol	logS: -4.865	SlogP: 2.76992	Reactive groups: 0

Topological Properties
Globularity: 0.0350079	Sterimol/B1: 2.86344	Sterimol/B2: 4.51754	Sterimol/B3: 4.85962
Sterimol/B4: 7.90438	Sterimol/L: 22.7847

Surface and Volume Properties
Accessible surface: 766.603	Positive charged surface: 492.162	Negative charged surface: 274.441	Volume: 410.125
Hydrophobic surface: 601.836	Hydrophilic surface: 164.767

Pharmacophoric Properties
Hydrogen bond donors: 2	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.