MMsINC Database Search


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MMsINC code: MMs03301590

Type: Neutral
Formula: C₁₂H₁₈N₃O+

SMILES:

O=C(N(C)C1[n+]2c(NCC1)cc(cc2)C)C

InChI:

InChI=1/C12H17N3O/c1-9-5-7-15-11(8-9)13-6-4-12(15)14(3)10(2)16/h5,7-8,12H,4,6H2,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6019 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -0.88328	SlogP: 1.17052	Reactive groups: 0

Topological Properties
Globularity: 0.114709	Sterimol/B1: 2.69665	Sterimol/B2: 3.40661	Sterimol/B3: 3.7926
Sterimol/B4: 7.04367	Sterimol/L: 12.5727

Surface and Volume Properties
Accessible surface: 439.354	Positive charged surface: 321.37	Negative charged surface: 117.984	Volume: 226.375
Hydrophobic surface: 356.268	Hydrophilic surface: 83.086

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.