MMsINC Database Search


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MMsINC code: MMs01197321

Type: Neutral
Formula: C₂₄H₃₀N₂O₄

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)c2ccccc2C)CC=C)C)c1C)CC

InChI:

InChI=1/C24H30N2O4/c1-8-14-26(23(28)19-13-11-10-12-15(19)3)18(6)22(27)20-16(4)21(24(29)30-9-2)25(7)17(20)5/h8,10-13,18H,1,9,14H2,2-7H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.642 kcal/mol

Physical Properties
Molecular Weight: 410.514 g/mol	logS: -4.49458	SlogP: 4.38586	Reactive groups: 0

Topological Properties
Globularity: 0.0947769	Sterimol/B1: 3.9213	Sterimol/B2: 4.58089	Sterimol/B3: 5.62469
Sterimol/B4: 6.19485	Sterimol/L: 17.4902

Surface and Volume Properties
Accessible surface: 680.333	Positive charged surface: 434.038	Negative charged surface: 246.295	Volume: 415.625
Hydrophobic surface: 517.65	Hydrophilic surface: 162.683

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.