MMsINC Database Search


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MMsINC code: MMs00694826

Type: Ionized
Formula: C₁₅H₂₄NO₂+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C15H23NO2/c1-4-15(17)13-7-9-14(10-8-13)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8438 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -2.47722	SlogP: 1.5828	Reactive groups: 0

Topological Properties
Globularity: 0.0702288	Sterimol/B1: 3.65311	Sterimol/B2: 3.68334	Sterimol/B3: 3.99382
Sterimol/B4: 4.57095	Sterimol/L: 16.1763

Surface and Volume Properties
Accessible surface: 539.493	Positive charged surface: 390.247	Negative charged surface: 149.246	Volume: 278.125
Hydrophobic surface: 426.979	Hydrophilic surface: 112.514

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:

MMs00694825
CHEMBRIDGE-ZINC01641610