MMsINC Database Search


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MMsINC code: MMs00897349

Type: Neutral
Formula: C₂₀H₂₇N₃O₅

SMILES:

O=C1N(CCCCCC(=O)NCCCC)C(=O)Nc2c1ccc(c2)C(OC)=O

InChI:

InChI=1/C20H27N3O5/c1-3-4-11-21-17(24)8-6-5-7-12-23-18(25)15-10-9-14(19(26)28-2)13-16(15)22-20(23)27/h9-10,13H,3-8,11-12H2,1-2H3,(H,21,24)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3822 kcal/mol

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -3.91764	SlogP: 2.9376	Reactive groups: 0

Topological Properties
Globularity: 0.0244161	Sterimol/B1: 3.24242	Sterimol/B2: 3.35182	Sterimol/B3: 4.06037
Sterimol/B4: 5.3776	Sterimol/L: 25.6629

Surface and Volume Properties
Accessible surface: 726.013	Positive charged surface: 526.571	Negative charged surface: 199.442	Volume: 374.75
Hydrophobic surface: 517.381	Hydrophilic surface: 208.632

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.