MMsINC Database Search


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MMsINC code: MMs03240614

Type: Neutral
Formula: C₁₅H₂₂N₃O₂+

SMILES:

O(C(=O)C[n+]1c2cc(C)c(cc2n(CC)c1N)C)CC

InChI:

InChI=1/C15H21N3O2/c1-5-17-12-7-10(3)11(4)8-13(12)18(15(17)16)9-14(19)20-6-2/h7-8,16H,5-6,9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4276 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.90126	SlogP: 2.24364	Reactive groups: 1

Topological Properties
Globularity: 0.0679797	Sterimol/B1: 2.30211	Sterimol/B2: 2.93074	Sterimol/B3: 3.53155
Sterimol/B4: 9.27235	Sterimol/L: 14.8644

Surface and Volume Properties
Accessible surface: 544.471	Positive charged surface: 390.158	Negative charged surface: 154.313	Volume: 283.375
Hydrophobic surface: 392.58	Hydrophilic surface: 151.891

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

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Ions/Tautomers related molecules: no related molecules available.