MMsINC Database Search


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MMsINC code: MMs00792430

Type: Neutral
Formula: C₂₄H₂₈N₂O₄

SMILES:

O(CC)c1ccc(cc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C24H28N2O4/c1-5-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-16(2)7-9-18)23(28)24(29)26(21)15-14-25(3)4/h6-13,21,28H,5,14-15H2,1-4H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.055 kcal/mol

Physical Properties
Molecular Weight: 408.498 g/mol	logS: -4.612	SlogP: 3.62912	Reactive groups: 1

Topological Properties
Globularity: 0.128671	Sterimol/B1: 2.33224	Sterimol/B2: 4.00834	Sterimol/B3: 5.25358
Sterimol/B4: 11.1325	Sterimol/L: 16.5572

Surface and Volume Properties
Accessible surface: 696.132	Positive charged surface: 480.675	Negative charged surface: 215.457	Volume: 407.5
Hydrophobic surface: 557.142	Hydrophilic surface: 138.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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