MMsINC Database Search


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MMsINC code: MMs02798514

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C(N1CCCCC1)c1ccc(nc1)NC1CCCCC1

InChI:

InChI=1/C17H25N3O/c21-17(20-11-5-2-6-12-20)14-9-10-16(18-13-14)19-15-7-3-1-4-8-15/h9-10,13,15H,1-8,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5593 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -2.49989	SlogP: 3.4523	Reactive groups: 0

Topological Properties
Globularity: 0.0665944	Sterimol/B1: 3.34292	Sterimol/B2: 4.30246	Sterimol/B3: 4.34695
Sterimol/B4: 4.46769	Sterimol/L: 16.5358

Surface and Volume Properties
Accessible surface: 546.695	Positive charged surface: 426.913	Negative charged surface: 119.782	Volume: 296.375
Hydrophobic surface: 473.31	Hydrophilic surface: 73.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.