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MMsINC code: MMs02090751

Type: Neutral
Formula: C₂₃H₃₁N₃O₄

SMILES:

O(C(=O)c1c(-c2ccc(cc2)C)c([nH]c1C)C(=O)C(=O)NCCN(CC)CC)CC

InChI:

InChI=1/C23H31N3O4/c1-6-26(7-2)14-13-24-22(28)21(27)20-19(17-11-9-15(4)10-12-17)18(16(5)25-20)23(29)30-8-3/h9-12,25H,6-8,13-14H2,1-5H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1059 kcal/mol

Physical Properties
Molecular Weight: 413.518 g/mol	logS: -4.93344	SlogP: 3.11594	Reactive groups: 0

Topological Properties
Globularity: 0.0446382	Sterimol/B1: 2.27913	Sterimol/B2: 5.02992	Sterimol/B3: 5.71874
Sterimol/B4: 7.70357	Sterimol/L: 20.267

Surface and Volume Properties
Accessible surface: 771.151	Positive charged surface: 528.812	Negative charged surface: 242.339	Volume: 418
Hydrophobic surface: 582.518	Hydrophilic surface: 188.633

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02090752
IFLAB-ZINC05300216