MMsINC Database Search


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MMsINC code: MMs01500158

Type: Neutral
Formula: C₂₄H₂₄N₂O₃

SMILES:

O(C(=O)c1c2c(nc(CC)c1C)cccc2)C(C(=O)N1CCc2c1cccc2)C

InChI:

InChI=1/C24H24N2O3/c1-4-19-15(2)22(18-10-6-7-11-20(18)25-19)24(28)29-16(3)23(27)26-14-13-17-9-5-8-12-21(17)26/h5-12,16H,4,13-14H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.866 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -5.4323	SlogP: 4.24016	Reactive groups: 0

Topological Properties
Globularity: 0.0977929	Sterimol/B1: 2.58004	Sterimol/B2: 2.89841	Sterimol/B3: 6.03479
Sterimol/B4: 8.37771	Sterimol/L: 17.6234

Surface and Volume Properties
Accessible surface: 668.622	Positive charged surface: 390.668	Negative charged surface: 272.775	Volume: 382.5
Hydrophobic surface: 562.88	Hydrophilic surface: 105.742

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.