MMsINC Database Search


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MMsINC code: MMs00263506

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H22N2O2/c1-13-3-5-14(6-4-13)15(18)16-7-2-8-17-9-11-19-12-10-17/h3-6H,2,7-12H2,1H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.077 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.37168	SlogP: 0.03002	Reactive groups: 0

Topological Properties
Globularity: 0.0601184	Sterimol/B1: 3.2021	Sterimol/B2: 3.50456	Sterimol/B3: 4.48974
Sterimol/B4: 5.21535	Sterimol/L: 17.7802

Surface and Volume Properties
Accessible surface: 539.493	Positive charged surface: 409.98	Negative charged surface: 129.513	Volume: 279
Hydrophobic surface: 456.402	Hydrophilic surface: 83.091

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00263505
ASINEX-ZINC02080173