MMsINC Database Search


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MMsINC code: MMs00750212

Type: Ionized
Formula: C₁₅H₂₆NO+

SMILES:

O(CC[NH2+]C(C)C)c1ccccc1C(CC)C

InChI:

InChI=1/C15H25NO/c1-5-13(4)14-8-6-7-9-15(14)17-11-10-16-12(2)3/h6-9,12-13,16H,5,10-11H2,1-4H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6547 kcal/mol

Physical Properties
Molecular Weight: 236.379 g/mol	logS: -3.53836	SlogP: 2.5507	Reactive groups: 0

Topological Properties
Globularity: 0.135398	Sterimol/B1: 2.3866	Sterimol/B2: 3.15476	Sterimol/B3: 4.17264
Sterimol/B4: 7.78267	Sterimol/L: 13.2705

Surface and Volume Properties
Accessible surface: 494.979	Positive charged surface: 354.368	Negative charged surface: 140.611	Volume: 276.125
Hydrophobic surface: 406.57	Hydrophilic surface: 88.409

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

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:

MMs00750211
CHEMBRIDGE-ZINC03001775