MMsINC Database Search


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MMsINC code: MMs01666080

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O(CCC[NH2+]C(C(=O)Nc1ccc(cc1)C)C)C=C

InChI:

InChI=1/C15H22N2O2/c1-4-19-11-5-10-16-13(3)15(18)17-14-8-6-12(2)7-9-14/h4,6-9,13,16H,1,5,10-11H2,2-3H3,(H,17,18)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2658 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.61626	SlogP: 1.43562	Reactive groups: 1

Topological Properties
Globularity: 0.0236367	Sterimol/B1: 2.70555	Sterimol/B2: 2.80075	Sterimol/B3: 3.556
Sterimol/B4: 5.92006	Sterimol/L: 20.3324

Surface and Volume Properties
Accessible surface: 574.724	Positive charged surface: 378.09	Negative charged surface: 196.634	Volume: 283.125
Hydrophobic surface: 453.366	Hydrophilic surface: 121.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01666079
ENAMINE-ZINC06509666