MMsINC Database Search


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MMsINC code: MMs01073659

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(NC1CCCCC1)c1ccc(nc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H27N3O2/c23-18(21-15-7-3-1-4-8-15)14-11-12-17(20-13-14)19(24)22-16-9-5-2-6-10-16/h11-13,15-16H,1-10H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9538 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.5142	SlogP: 3.2066	Reactive groups: 0

Topological Properties
Globularity: 0.0325891	Sterimol/B1: 2.41995	Sterimol/B2: 3.41178	Sterimol/B3: 3.50949
Sterimol/B4: 6.25395	Sterimol/L: 20.1869

Surface and Volume Properties
Accessible surface: 621.992	Positive charged surface: 464.315	Negative charged surface: 157.676	Volume: 335.75
Hydrophobic surface: 533.275	Hydrophilic surface: 88.717

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.