MMsINC Database Search


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MMsINC code: MMs01532016

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

O=C1N(CC(=O)N2CCC(CC2)C(OC)=O)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C20H25N3O5/c1-28-19(26)15-9-11-22(12-10-15)17(24)13-23-18(25)16(21-20(23)27)8-7-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,21,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6403 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -2.84924	SlogP: 0.95117	Reactive groups: 0

Topological Properties
Globularity: 0.0362183	Sterimol/B1: 2.64349	Sterimol/B2: 3.71083	Sterimol/B3: 3.96637
Sterimol/B4: 6.06561	Sterimol/L: 21.963

Surface and Volume Properties
Accessible surface: 677.744	Positive charged surface: 461.66	Negative charged surface: 216.084	Volume: 363.375
Hydrophobic surface: 514.233	Hydrophilic surface: 163.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.