MMsINC Database Search


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MMsINC code: MMs01705521

Type: Neutral
Formula: C₂₀H₂₉N₃O₄

SMILES:

O(C(=O)c1ccc(cc1)CNC(=O)NC(C)C)CC(=O)N1CCC(CC1)C

InChI:

InChI=1/C20H29N3O4/c1-14(2)22-20(26)21-12-16-4-6-17(7-5-16)19(25)27-13-18(24)23-10-8-15(3)9-11-23/h4-7,14-15H,8-13H2,1-3H3,(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4194 kcal/mol

Physical Properties
Molecular Weight: 375.469 g/mol	logS: -3.74433	SlogP: 2.5759	Reactive groups: 1

Topological Properties
Globularity: 0.0264033	Sterimol/B1: 3.24705	Sterimol/B2: 4.04719	Sterimol/B3: 4.36061
Sterimol/B4: 4.84702	Sterimol/L: 23.5401

Surface and Volume Properties
Accessible surface: 713.164	Positive charged surface: 506.621	Negative charged surface: 206.543	Volume: 373.75
Hydrophobic surface: 508.021	Hydrophilic surface: 205.143

Pharmacophoric Properties
Hydrogen bond donors: 2	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.