MMsINC Database Search


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MMsINC code: MMs00396120

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

O(C)c1ccc(cc1)C[NH2+]C1CCCCC1C

InChI:

InChI=1/C15H23NO/c1-12-5-3-4-6-15(12)16-11-13-7-9-14(17-2)10-8-13/h7-10,12,15-16H,3-6,11H2,1-2H3/p+1/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7334 kcal/mol

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

Topological Properties
Globularity: 0.0764969	Sterimol/B1: 2.17827	Sterimol/B2: 2.38969	Sterimol/B3: 4.88528
Sterimol/B4: 5.35071	Sterimol/L: 16.4723

Surface and Volume Properties
Accessible surface: 504.745	Positive charged surface: 391.83	Negative charged surface: 112.915	Volume: 263.75
Hydrophobic surface: 463.01	Hydrophilic surface: 41.735

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:

MMs00396119
ASINEX-ZINC04891830