MMsINC Database Search


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MMsINC code: MMs02062129

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O(CC(=O)Nc1cc(cc(c1)C)C)c1c2c(ccc1)C(=O)N(C=C2)CCOCC

InChI:

InChI=1/C23H26N2O4/c1-4-28-11-10-25-9-8-19-20(23(25)27)6-5-7-21(19)29-15-22(26)24-18-13-16(2)12-17(3)14-18/h5-9,12-14H,4,10-11,15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.068 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -5.28449	SlogP: 3.78394	Reactive groups: 0

Topological Properties
Globularity: 0.046478	Sterimol/B1: 2.3512	Sterimol/B2: 4.88382	Sterimol/B3: 6.40472
Sterimol/B4: 6.6001	Sterimol/L: 20.8812

Surface and Volume Properties
Accessible surface: 726.799	Positive charged surface: 498.016	Negative charged surface: 228.783	Volume: 388.125
Hydrophobic surface: 630.482	Hydrophilic surface: 96.317

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.