MMsINC Database Search


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MMsINC code: MMs00708927

Type: Neutral
Formula: C₂₄H₃₂N₂O₄

SMILES:

O=C(C)c1c(C(=O)C)c(n(CCCCn2c(C)c(C(=O)C)c(C(=O)C)c2C)c1C)C

InChI:

InChI=1/C24H32N2O4/c1-13-21(17(5)27)22(18(6)28)14(2)25(13)11-9-10-12-26-15(3)23(19(7)29)24(16(26)4)20(8)30/h9-12H2,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0474 kcal/mol

Physical Properties
Molecular Weight: 412.53 g/mol	logS: -2.75986	SlogP: 5.34688	Reactive groups: 0

Topological Properties
Globularity: 0.0447074	Sterimol/B1: 2.39665	Sterimol/B2: 2.51062	Sterimol/B3: 4.64582
Sterimol/B4: 7.40601	Sterimol/L: 19.2243

Surface and Volume Properties
Accessible surface: 738.955	Positive charged surface: 440.592	Negative charged surface: 298.363	Volume: 428
Hydrophobic surface: 598.999	Hydrophilic surface: 139.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.