MMsINC Database Search


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MMsINC code: MMs02228773

Type: Neutral
Formula: C₂₃H₂₅N₃O₄

SMILES:

O(Cc1c(c(n(C)c1COC(=O)NC)-c1ccccc1)-c1ccccc1)C(=O)NC

InChI:

InChI=1/C23H25N3O4/c1-24-22(27)29-14-18-19(15-30-23(28)25-2)26(3)21(17-12-8-5-9-13-17)20(18)16-10-6-4-7-11-16/h4-13H,14-15H2,1-3H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5289 kcal/mol

Physical Properties
Molecular Weight: 407.47 g/mol	logS: -5.14249	SlogP: 4.9631	Reactive groups: 0

Topological Properties
Globularity: 0.114566	Sterimol/B1: 2.36422	Sterimol/B2: 2.95797	Sterimol/B3: 4.78713
Sterimol/B4: 9.75423	Sterimol/L: 16.1417

Surface and Volume Properties
Accessible surface: 717.529	Positive charged surface: 523.768	Negative charged surface: 193.761	Volume: 400.125
Hydrophobic surface: 576.002	Hydrophilic surface: 141.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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.