MMsINC Database Search


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MMsINC code: MMs00397313

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(N1CCCCC1)c1ccc(NC(=O)CNC2CCCC2)cc1

InChI:

InChI=1/C19H27N3O2/c23-18(14-20-16-6-2-3-7-16)21-17-10-8-15(9-11-17)19(24)22-12-4-1-5-13-22/h8-11,16,20H,1-7,12-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9634 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.10412	SlogP: 2.7834	Reactive groups: 0

Topological Properties
Globularity: 0.0279784	Sterimol/B1: 2.68122	Sterimol/B2: 3.24604	Sterimol/B3: 3.44901
Sterimol/B4: 5.0874	Sterimol/L: 20.2966

Surface and Volume Properties
Accessible surface: 627.096	Positive charged surface: 466.316	Negative charged surface: 160.78	Volume: 337.125
Hydrophobic surface: 533.447	Hydrophilic surface: 93.649

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

MMs00397314
ASINEX-ZINC04894723