MMsINC Database Search


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MMsINC code: MMs00111302

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

O(C)c1cc(ccc1)C[NH2+]C1CCCCC1C

InChI:

InChI=1/C15H23NO/c1-12-6-3-4-9-15(12)16-11-13-7-5-8-14(10-13)17-2/h5,7-8,10,12,15-16H,3-4,6,9,11H2,1-2H3/p+1/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8306 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -2.82428	SlogP: 2.6037	Reactive groups: 0

Topological Properties
Globularity: 0.0608363	Sterimol/B1: 2.20544	Sterimol/B2: 2.65927	Sterimol/B3: 3.81126
Sterimol/B4: 6.62221	Sterimol/L: 15.4641

Surface and Volume Properties
Accessible surface: 503.387	Positive charged surface: 394.928	Negative charged surface: 108.459	Volume: 263.25
Hydrophobic surface: 462.277	Hydrophilic surface: 41.11

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

MMs00111301
ASINEX-ZINC00293168