MMsINC Database Search


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MMsINC code: MMs02961316

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O(C)c1ccc(cc1)CNC(=O)CCn1c(cc(C(=O)C)c1C)-c1ccccc1

InChI:

InChI=1/C24H26N2O3/c1-17-22(18(2)27)15-23(20-7-5-4-6-8-20)26(17)14-13-24(28)25-16-19-9-11-21(29-3)12-10-19/h4-12,15H,13-14,16H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3741 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -4.61572	SlogP: 4.91402	Reactive groups: 0

Topological Properties
Globularity: 0.0633639	Sterimol/B1: 2.7131	Sterimol/B2: 3.0781	Sterimol/B3: 5.26063
Sterimol/B4: 10.1159	Sterimol/L: 19.5917

Surface and Volume Properties
Accessible surface: 697.986	Positive charged surface: 437.057	Negative charged surface: 260.929	Volume: 395.625
Hydrophobic surface: 598.923	Hydrophilic surface: 99.063

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.