MMsINC Database Search


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MMsINC code: MMs01189116

Type: Neutral
Formula: C₂₂H₃₀N₂O₅

SMILES:

O(CC)c1c2cc(n(c2ccc1)CCOC)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C22H30N2O5/c1-4-28-20-8-6-7-18-17(20)15-19(24(18)13-14-27-3)21(25)23-11-9-16(10-12-23)22(26)29-5-2/h6-8,15-16H,4-5,9-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2462 kcal/mol

Physical Properties
Molecular Weight: 402.491 g/mol	logS: -3.32632	SlogP: 3.3681	Reactive groups: 0

Topological Properties
Globularity: 0.0845364	Sterimol/B1: 2.47922	Sterimol/B2: 3.07844	Sterimol/B3: 4.9163
Sterimol/B4: 13.1462	Sterimol/L: 17.4491

Surface and Volume Properties
Accessible surface: 730.778	Positive charged surface: 556.799	Negative charged surface: 168.588	Volume: 397.75
Hydrophobic surface: 616.862	Hydrophilic surface: 113.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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.