MMsINC Database Search


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MMsINC code: MMs03002759

Type: Neutral
Formula: C₁₆H₂₆N₂O

SMILES:

O=C(N(CCCCC)CCCCC)c1ccncc1

InChI:

InChI=1/C16H26N2O/c1-3-5-7-13-18(14-8-6-4-2)16(19)15-9-11-17-12-10-15/h9-12H,3-8,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6069 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -3.28572	SlogP: 3.9042	Reactive groups: 0

Topological Properties
Globularity: 0.0549687	Sterimol/B1: 2.93932	Sterimol/B2: 3.51604	Sterimol/B3: 4.28392
Sterimol/B4: 8.01842	Sterimol/L: 15.3351

Surface and Volume Properties
Accessible surface: 561.074	Positive charged surface: 425.809	Negative charged surface: 135.265	Volume: 290.875
Hydrophobic surface: 471.544	Hydrophilic surface: 89.53

Pharmacophoric Properties
Hydrogen bond donors: 0	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.