MMsINC Database Search


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MMsINC code: MMs00113681

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC[NH+](CC1)C(C)C

InChI:

InChI=1/C15H22N2O2/c1-12(2)16-8-10-17(11-9-16)15(18)13-4-6-14(19-3)7-5-13/h4-7,12H,8-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3337 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.15216	SlogP: 0.4443	Reactive groups: 0

Topological Properties
Globularity: 0.0964098	Sterimol/B1: 2.25769	Sterimol/B2: 3.18109	Sterimol/B3: 4.4565
Sterimol/B4: 6.70711	Sterimol/L: 15.9152

Surface and Volume Properties
Accessible surface: 525.63	Positive charged surface: 400.079	Negative charged surface: 125.551	Volume: 279.875
Hydrophobic surface: 430.251	Hydrophilic surface: 95.379

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

search links for this molecule:

Parent related molecule:

MMs00113680
ASINEX-ZINC00300481