MMsINC Database Search


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MMsINC code: MMs03853585

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C(=O)CCC(=O)N1CCn2c(ccc2)C1c1ccc(cc1)C(C)C)CC

InChI:

InChI=1/C22H28N2O3/c1-4-27-21(26)12-11-20(25)24-15-14-23-13-5-6-19(23)22(24)18-9-7-17(8-10-18)16(2)3/h5-10,13,16,22H,4,11-12,14-15H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2947 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -3.83549	SlogP: 4.2483	Reactive groups: 1

Topological Properties
Globularity: 0.071715	Sterimol/B1: 3.56824	Sterimol/B2: 3.96661	Sterimol/B3: 4.0307
Sterimol/B4: 9.15474	Sterimol/L: 19.0929

Surface and Volume Properties
Accessible surface: 681.124	Positive charged surface: 467.04	Negative charged surface: 214.084	Volume: 376.375
Hydrophobic surface: 527.767	Hydrophilic surface: 153.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.