MMsINC Database Search


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MMsINC code: MMs02692298

Type: Neutral
Formula: C₁₆H₂₂N₃O+

SMILES:

O(C)c1cc(ccc1)C[N+]1(CCc2n(cnc2C1)C)C

InChI:

InChI=1/C16H22N3O/c1-18-12-17-15-11-19(2,8-7-16(15)18)10-13-5-4-6-14(9-13)20-3/h4-6,9,12H,7-8,10-11H2,1-3H3/q+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.534 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -1.93217	SlogP: 3.02357	Reactive groups: 0

Topological Properties
Globularity: 0.0966507	Sterimol/B1: 3.14253	Sterimol/B2: 3.91104	Sterimol/B3: 4.19861
Sterimol/B4: 5.28824	Sterimol/L: 15.0288

Surface and Volume Properties
Accessible surface: 504.046	Positive charged surface: 422.563	Negative charged surface: 81.4837	Volume: 279.625
Hydrophobic surface: 444.855	Hydrophilic surface: 59.191

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.