MMsINC Database Search


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MMsINC code: MMs03120830

Type: Neutral
Formula: C₂₁H₂₉N₃O₄

SMILES:

O(C(=O)CNC(=O)N(Cc1n(ccc1)Cc1ccc(cc1)C)CCOC)CC

InChI:

InChI=1/C21H29N3O4/c1-4-28-20(25)14-22-21(26)24(12-13-27-3)16-19-6-5-11-23(19)15-18-9-7-17(2)8-10-18/h5-11H,4,12-16H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8111 kcal/mol

Physical Properties
Molecular Weight: 387.48 g/mol	logS: -2.87623	SlogP: 3.09872	Reactive groups: 1

Topological Properties
Globularity: 0.138779	Sterimol/B1: 2.50977	Sterimol/B2: 4.05914	Sterimol/B3: 6.3696
Sterimol/B4: 8.86422	Sterimol/L: 19.6814

Surface and Volume Properties
Accessible surface: 722.225	Positive charged surface: 512.788	Negative charged surface: 209.437	Volume: 392.75
Hydrophobic surface: 596.781	Hydrophilic surface: 125.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.