MMsINC Database Search


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MMsINC code: MMs01539835

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

O=C1N(CC(=O)NCc2ccc(cc2)C(OC)=O)C(=O)NC12CCCCCC2

InChI:

InChI=1/C20H25N3O5/c1-28-17(25)15-8-6-14(7-9-15)12-21-16(24)13-23-18(26)20(22-19(23)27)10-4-2-3-5-11-20/h6-9H,2-5,10-13H2,1H3,(H,21,24)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9052 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -4.34305	SlogP: 2.0006	Reactive groups: 0

Topological Properties
Globularity: 0.0413074	Sterimol/B1: 2.68866	Sterimol/B2: 3.35621	Sterimol/B3: 4.40917
Sterimol/B4: 4.88092	Sterimol/L: 21.6976

Surface and Volume Properties
Accessible surface: 659.674	Positive charged surface: 447.827	Negative charged surface: 211.847	Volume: 358.125
Hydrophobic surface: 495.277	Hydrophilic surface: 164.397

Pharmacophoric Properties
Hydrogen bond donors: 2	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.