MMsINC Database Search


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MMsINC code: MMs02397962

Type: Ionized
Formula: C₁₄H₂₂N₃O₂+

SMILES:

ON(N=O)C(C([NH+]1CCCCC1)c1ccccc1)C

InChI:

InChI=1/C14H21N3O2/c1-12(17(19)15-18)14(13-8-4-2-5-9-13)16-10-6-3-7-11-16/h2,4-5,8-9,12,14,19H,3,6-7,10-11H2,1H3/p+1/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3632 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -2.2414	SlogP: 1.6531	Reactive groups: 0

Topological Properties
Globularity: 0.270588	Sterimol/B1: 2.40075	Sterimol/B2: 3.73309	Sterimol/B3: 3.8934
Sterimol/B4: 8.42798	Sterimol/L: 12.3321

Surface and Volume Properties
Accessible surface: 484.091	Positive charged surface: 320.168	Negative charged surface: 163.923	Volume: 269.875
Hydrophobic surface: 421.978	Hydrophilic surface: 62.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02397961
NCID-ZINC04722980