MMsINC Database Search


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MMsINC code: MMs02302902

Type: Neutral
Formula: C₁₆H₂₆N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CCN(CCCC)CCCC

InChI:

InChI=1/C16H26N2O2/c1-3-5-12-17(13-6-4-2)14-11-15-7-9-16(10-8-15)18(19)20/h7-10H,3-6,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3731 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -4.19643	SlogP: 4.03947	Reactive groups: 0

Topological Properties
Globularity: 0.0577468	Sterimol/B1: 2.47111	Sterimol/B2: 2.88769	Sterimol/B3: 3.56395
Sterimol/B4: 10.1059	Sterimol/L: 16.3472

Surface and Volume Properties
Accessible surface: 585.677	Positive charged surface: 377.489	Negative charged surface: 208.188	Volume: 299.875
Hydrophobic surface: 458.27	Hydrophilic surface: 127.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02302903
NCID-ZINC01666780