MMsINC Database Search


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MMsINC code: MMs00553104

Type: Neutral
Formula: C₂₅H₃₀N₂O₃

SMILES:

O=C(\C=C\c1cc(NC(=O)C(C)(C)C)ccc1)c1cc(NC(=O)C(C)(C)C)ccc1

InChI:

InChI=1/C25H30N2O3/c1-24(2,3)22(29)26-19-11-7-9-17(15-19)13-14-21(28)18-10-8-12-20(16-18)27-23(30)25(4,5)6/h7-16H,1-6H3,(H,26,29)(H,27,30)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.244 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -5.59303	SlogP: 5.5519	Reactive groups: 1

Topological Properties
Globularity: 0.0191002	Sterimol/B1: 2.04548	Sterimol/B2: 2.76288	Sterimol/B3: 4.07318
Sterimol/B4: 8.72845	Sterimol/L: 22.1008

Surface and Volume Properties
Accessible surface: 753.992	Positive charged surface: 444.124	Negative charged surface: 309.869	Volume: 419.375
Hydrophobic surface: 563.719	Hydrophilic surface: 190.273

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.