MMsINC Database Search


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MMsINC code: MMs01194919

Type: Neutral
Formula: C₂₁H₂₉N₃O₅

SMILES:

O(CC)c1c2cc(n(c2ccc1)CCOC)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C21H29N3O5/c1-4-28-19-8-6-7-17-16(19)15-18(24(17)13-14-27-3)20(25)22-9-11-23(12-10-22)21(26)29-5-2/h6-8,15H,4-5,9-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2521 kcal/mol

Physical Properties
Molecular Weight: 403.479 g/mol	logS: -2.90153	SlogP: 2.8671	Reactive groups: 0

Topological Properties
Globularity: 0.0972581	Sterimol/B1: 2.46444	Sterimol/B2: 4.12539	Sterimol/B3: 4.30947
Sterimol/B4: 13.4742	Sterimol/L: 16.7748

Surface and Volume Properties
Accessible surface: 722.232	Positive charged surface: 554.837	Negative charged surface: 162.175	Volume: 391.625
Hydrophobic surface: 602.66	Hydrophilic surface: 119.572

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.