MMsINC Database Search


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MMsINC code: MMs01198946

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

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

InChI:

InChI=1/C23H30N2O4/c1-8-17-10-12-18(13-11-17)22(27)25(7)16(5)21(26)19-14(3)20(23(28)29-9-2)24(6)15(19)4/h10-13,16H,8-9H2,1-7H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.239 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -4.51357	SlogP: 4.08361	Reactive groups: 0

Topological Properties
Globularity: 0.0340442	Sterimol/B1: 3.47312	Sterimol/B2: 3.91932	Sterimol/B3: 3.94303
Sterimol/B4: 5.27245	Sterimol/L: 22.7412

Surface and Volume Properties
Accessible surface: 704.599	Positive charged surface: 475.212	Negative charged surface: 229.387	Volume: 403.5
Hydrophobic surface: 558.529	Hydrophilic surface: 146.07

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.