MMsINC Database Search


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MMsINC code: MMs01215789

Type: Neutral
Formula: C₂₄H₃₀N₂O₄

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)CCc2ccccc2)CC=C)C)c1C)C

InChI:

InChI=1/C24H30N2O4/c1-7-15-26(20(27)14-13-19-11-9-8-10-12-19)18(4)23(28)21-16(2)22(24(29)30-6)25(5)17(21)3/h7-12,18H,1,13-15H2,2-6H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3785 kcal/mol

Physical Properties
Molecular Weight: 410.514 g/mol	logS: -3.63684	SlogP: 4.00631	Reactive groups: 0

Topological Properties
Globularity: 0.0364221	Sterimol/B1: 2.87623	Sterimol/B2: 3.65189	Sterimol/B3: 4.17616
Sterimol/B4: 7.19448	Sterimol/L: 21.5388

Surface and Volume Properties
Accessible surface: 714.783	Positive charged surface: 468.316	Negative charged surface: 246.467	Volume: 418.875
Hydrophobic surface: 573.206	Hydrophilic surface: 141.577

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.