MMsINC Database Search


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MMsINC code: MMs01557395

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)NCC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C21H24N2O4/c1-13-8-9-17(10-15(13)3)21(26)27-12-20(25)22-11-19(24)23-18-7-5-6-14(2)16(18)4/h5-10H,11-12H2,1-4H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.647 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -5.51784	SlogP: 2.83198	Reactive groups: 0

Topological Properties
Globularity: 0.00776046	Sterimol/B1: 2.20842	Sterimol/B2: 3.20804	Sterimol/B3: 3.57133
Sterimol/B4: 5.27436	Sterimol/L: 22.77

Surface and Volume Properties
Accessible surface: 681.931	Positive charged surface: 421.95	Negative charged surface: 259.982	Volume: 361.5
Hydrophobic surface: 553.322	Hydrophilic surface: 128.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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.