MMsINC Database Search


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MMsINC code: MMs02083962

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cc2N(CCCc2cc1)C(=O)C1CC1

InChI:

InChI=1/C22H24N2O4/c1-27-19-10-8-16(12-20(19)28-2)21(25)23-17-9-7-14-4-3-11-24(18(14)13-17)22(26)15-5-6-15/h7-10,12-13,15H,3-6,11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.582 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.24623	SlogP: 3.64527	Reactive groups: 0

Topological Properties
Globularity: 0.0377622	Sterimol/B1: 2.51331	Sterimol/B2: 3.04809	Sterimol/B3: 4.72395
Sterimol/B4: 8.18956	Sterimol/L: 17.7179

Surface and Volume Properties
Accessible surface: 673.193	Positive charged surface: 480.004	Negative charged surface: 193.189	Volume: 367.125
Hydrophobic surface: 559.424	Hydrophilic surface: 113.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.