MMsINC Database Search


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MMsINC code: MMs02961228

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O(C(=O)c1cc(n(CCC(=O)Nc2cc(ccc2)C)c1C)-c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9849 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -5.49189	SlogP: 5.24384	Reactive groups: 0

Topological Properties
Globularity: 0.0344673	Sterimol/B1: 2.56313	Sterimol/B2: 3.23412	Sterimol/B3: 4.61209
Sterimol/B4: 9.00133	Sterimol/L: 20.5942

Surface and Volume Properties
Accessible surface: 717.739	Positive charged surface: 440.995	Negative charged surface: 276.743	Volume: 395
Hydrophobic surface: 613.784	Hydrophilic surface: 103.955

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

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Ions/Tautomers related molecules: no related molecules available.