MMsINC Database Search


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MMsINC code: MMs01327137

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)C(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C22H26N2O4/c1-5-24(6-2)20-12-10-17(11-13-20)22(27)28-16(4)21(26)23-19-9-7-8-18(14-19)15(3)25/h7-14,16H,5-6H2,1-4H3,(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.843 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.98435	SlogP: 3.9194	Reactive groups: 0

Topological Properties
Globularity: 0.0297191	Sterimol/B1: 2.45838	Sterimol/B2: 2.67503	Sterimol/B3: 4.67427
Sterimol/B4: 8.13996	Sterimol/L: 19.5849

Surface and Volume Properties
Accessible surface: 696.53	Positive charged surface: 426.596	Negative charged surface: 269.935	Volume: 382
Hydrophobic surface: 505.973	Hydrophilic surface: 190.557

Pharmacophoric Properties
Hydrogen bond donors: 1	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.