MMsINC Database Search


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MMsINC code: MMs01069498

Type: Neutral
Formula: C₂₃H₂₅N₃O₄

SMILES:

O=C1N(C=C(NC(=O)Nc2ccc(cc2)C(OCC)=O)c2c1cccc2)CC(C)C

InChI:

InChI=1/C23H25N3O4/c1-4-30-22(28)16-9-11-17(12-10-16)24-23(29)25-20-14-26(13-15(2)3)21(27)19-8-6-5-7-18(19)20/h5-12,14-15H,4,13H2,1-3H3,(H2,24,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.035 kcal/mol

Physical Properties
Molecular Weight: 407.47 g/mol	logS: -5.16288	SlogP: 4.0952	Reactive groups: 0

Topological Properties
Globularity: 0.0280982	Sterimol/B1: 2.81429	Sterimol/B2: 3.85622	Sterimol/B3: 4.06215
Sterimol/B4: 7.9901	Sterimol/L: 21.6195

Surface and Volume Properties
Accessible surface: 713.395	Positive charged surface: 462.375	Negative charged surface: 251.02	Volume: 394.75
Hydrophobic surface: 533.621	Hydrophilic surface: 179.774

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.