MMsINC Database Search


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MMsINC code: MMs02826707

Type: Ionized
Formula: C₁₃H₂₀N₃+

SMILES:

[NH3+]C(Cc1c2cc(N(C)C)ccc2[nH]c1)C

InChI:

InChI=1/C13H19N3/c1-9(14)6-10-8-15-13-5-4-11(16(2)3)7-12(10)13/h4-5,7-9,15H,6,14H2,1-3H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5916 kcal/mol

Physical Properties
Molecular Weight: 218.324 g/mol	logS: -1.6314	SlogP: 1.40677	Reactive groups: 0

Topological Properties
Globularity: 0.0820867	Sterimol/B1: 2.80567	Sterimol/B2: 3.16381	Sterimol/B3: 3.57102
Sterimol/B4: 7.05196	Sterimol/L: 12.9326

Surface and Volume Properties
Accessible surface: 462.106	Positive charged surface: 370.933	Negative charged surface: 87.8462	Volume: 239.375
Hydrophobic surface: 350.899	Hydrophilic surface: 111.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02826706
PUBCHEM-ZINC01852845