MMsINC Database Search


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MMsINC code: MMs03281855

Type: Neutral
Formula: C₂₄H₃₀N₂O₄

SMILES:

O=C1N(CC(N(C1)C(OC(C)(C)C)=O)COCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H30N2O4/c1-24(2,3)30-23(28)26-16-22(27)25(14-19-10-6-4-7-11-19)15-21(26)18-29-17-20-12-8-5-9-13-20/h4-13,21H,14-18H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.778 kcal/mol

Physical Properties
Molecular Weight: 410.514 g/mol	logS: -4.60943	SlogP: 4.3841	Reactive groups: 0

Topological Properties
Globularity: 0.101949	Sterimol/B1: 3.69715	Sterimol/B2: 4.12548	Sterimol/B3: 4.69049
Sterimol/B4: 8.29122	Sterimol/L: 16.5024

Surface and Volume Properties
Accessible surface: 687.09	Positive charged surface: 467.281	Negative charged surface: 219.809	Volume: 411
Hydrophobic surface: 591.603	Hydrophilic surface: 95.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.