MMsINC Database Search


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MMsINC code: MMs00990732

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O(CC)c1ccc(cc1)CNC(=O)Cn1c(cc(C(=O)C)c1C)-c1ccccc1

InChI:

InChI=1/C24H26N2O3/c1-4-29-21-12-10-19(11-13-21)15-25-24(28)16-26-17(2)22(18(3)27)14-23(26)20-8-6-5-7-9-20/h5-14H,4,15-16H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7369 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -5.06101	SlogP: 4.91402	Reactive groups: 0

Topological Properties
Globularity: 0.0261058	Sterimol/B1: 2.77438	Sterimol/B2: 4.14011	Sterimol/B3: 5.47174
Sterimol/B4: 6.85288	Sterimol/L: 20.7223

Surface and Volume Properties
Accessible surface: 713.783	Positive charged surface: 430.944	Negative charged surface: 282.838	Volume: 395.25
Hydrophobic surface: 604.037	Hydrophilic surface: 109.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.