MMsINC Database Search


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MMsINC code: MMs03033232

Type: Ionized
Formula: C₁₃H₁₇N₂+

SMILES:

[NH+](C)(C)C1Cc2c3c(C1)c[nH]c3ccc2

InChI:

InChI=1/C13H16N2/c1-15(2)11-6-9-4-3-5-12-13(9)10(7-11)8-14-12/h3-5,8,11,14H,6-7H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.135 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -1.76718	SlogP: 0.77954	Reactive groups: 0

Topological Properties
Globularity: 0.0963238	Sterimol/B1: 2.51124	Sterimol/B2: 3.93627	Sterimol/B3: 4.41778
Sterimol/B4: 5.68032	Sterimol/L: 12.3387

Surface and Volume Properties
Accessible surface: 417.244	Positive charged surface: 314.863	Negative charged surface: 98.0489	Volume: 216.625
Hydrophobic surface: 315.373	Hydrophilic surface: 101.871

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:

MMs03033231
PUBCHEM-ZINC03647626