MMsINC Database Search


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MMsINC code: MMs02891043

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C)c1cccc(C(=O)NN(C(=O)c2cc(cc(c2)C)C)C(C)(C)C)c1C

InChI:

InChI=1/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.718 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -5.61773	SlogP: 4.20616	Reactive groups: 0

Topological Properties
Globularity: 0.124773	Sterimol/B1: 2.44214	Sterimol/B2: 3.94781	Sterimol/B3: 4.53829
Sterimol/B4: 9.99004	Sterimol/L: 15.8453

Surface and Volume Properties
Accessible surface: 625.646	Positive charged surface: 418.443	Negative charged surface: 207.204	Volume: 375.25
Hydrophobic surface: 546.538	Hydrophilic surface: 79.108

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.