MMsINC Database Search


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MMsINC code: MMs03123777

Type: Neutral
Formula: C₁₅H₂₁N₂O+

SMILES:

O(CC)C/1=[N+](c2c(cccc2)\C\1=C\N(C)C)CC

InChI:

InChI=1/C15H21N2O/c1-5-17-14-10-8-7-9-12(14)13(11-16(3)4)15(17)18-6-2/h7-11H,5-6H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.621 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -2.74383	SlogP: 2.7016	Reactive groups: 0

Topological Properties
Globularity: 0.07713	Sterimol/B1: 2.39655	Sterimol/B2: 2.56759	Sterimol/B3: 3.90168
Sterimol/B4: 8.27363	Sterimol/L: 12.3141

Surface and Volume Properties
Accessible surface: 478.548	Positive charged surface: 353.991	Negative charged surface: 124.557	Volume: 260.5
Hydrophobic surface: 427.557	Hydrophilic surface: 50.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules: no related molecules available.