MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00436975

Type: Ionized
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NC1CC1

InChI:

InChI=1/C15H20N2O2/c18-15(16-14-5-6-14)13-3-1-12(2-4-13)11-17-7-9-19-10-8-17/h1-4,14H,5-11H2,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7455 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.22193	SlogP: 0.2603	Reactive groups: 0

Topological Properties
Globularity: 0.0648583	Sterimol/B1: 2.097	Sterimol/B2: 2.77231	Sterimol/B3: 4.2917
Sterimol/B4: 6.33759	Sterimol/L: 16.7813

Surface and Volume Properties
Accessible surface: 526.792	Positive charged surface: 393.393	Negative charged surface: 133.399	Volume: 272.625
Hydrophobic surface: 405.006	Hydrophilic surface: 121.786

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:

MMs00436974
ASINEX-ZINC05017942