MMsINC Database Search


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MMsINC code: MMs00832808

Type: Ionized
Formula: C₁₅H₂₂N₃O₂+

SMILES:

O(C)c1cc2cc(n(c2cc1)CC[NH+](C)C)C(=O)NC

InChI:

InChI=1/C15H21N3O2/c1-16-15(19)14-10-11-9-12(20-4)5-6-13(11)18(14)8-7-17(2)3/h5-6,9-10H,7-8H2,1-4H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7012 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -1.79172	SlogP: 0.4204	Reactive groups: 0

Topological Properties
Globularity: 0.0468558	Sterimol/B1: 2.55861	Sterimol/B2: 3.09941	Sterimol/B3: 3.25557
Sterimol/B4: 9.70903	Sterimol/L: 15.0542

Surface and Volume Properties
Accessible surface: 532.261	Positive charged surface: 442.105	Negative charged surface: 85.1553	Volume: 288.875
Hydrophobic surface: 433.685	Hydrophilic surface: 98.576

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:

MMs00832807
CHEMDIV-ZINC00103098