MMsINC Database Search


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MMsINC code: MMs01216103

Type: Neutral
Formula: C₂₄H₃₂N₂O₄

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)c2ccc(cc2)CC)CCC)C)c1C)C

InChI:

InChI=1/C24H32N2O4/c1-8-14-26(23(28)19-12-10-18(9-2)11-13-19)17(5)22(27)20-15(3)21(24(29)30-7)25(6)16(20)4/h10-13,17H,8-9,14H2,1-7H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.028 kcal/mol

Physical Properties
Molecular Weight: 412.53 g/mol	logS: -4.71534	SlogP: 4.47371	Reactive groups: 0

Topological Properties
Globularity: 0.104456	Sterimol/B1: 2.10116	Sterimol/B2: 3.73264	Sterimol/B3: 3.81762
Sterimol/B4: 13.4641	Sterimol/L: 15.5269

Surface and Volume Properties
Accessible surface: 695.093	Positive charged surface: 470.809	Negative charged surface: 224.284	Volume: 418.5
Hydrophobic surface: 545.434	Hydrophilic surface: 149.659

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.