MMsINC Database Search


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MMsINC code: MMs02225391

Type: Neutral
Formula: C₁₃H₂₂N₂O+2

SMILES:

O(C[n+]1cc(ccc1)C1[N+](CCC1)(C)C)C

InChI:

InChI=1/C13H22N2O/c1-15(2)9-5-7-13(15)12-6-4-8-14(10-12)11-16-3/h4,6,8,10,13H,5,7,9,11H2,1-3H3/q+2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7521 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -0.13795	SlogP: 1.8512	Reactive groups: 0

Topological Properties
Globularity: 0.133066	Sterimol/B1: 1.969	Sterimol/B2: 3.68515	Sterimol/B3: 4.29078
Sterimol/B4: 7.00778	Sterimol/L: 13.4347

Surface and Volume Properties
Accessible surface: 462.404	Positive charged surface: 412.509	Negative charged surface: 49.895	Volume: 239.625
Hydrophobic surface: 383.187	Hydrophilic surface: 79.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.