MMsINC Database Search


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MMsINC code: MMs03213185

Type: Ionized
Formula: C₁₁H₁₉N₂+

SMILES:

[NH+](C(CNc1ccccc1)C)(C)C

InChI:

InChI=1/C11H18N2/c1-10(13(2)3)9-12-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2285 kcal/mol

Physical Properties
Molecular Weight: 179.287 g/mol	logS: -1.38205	SlogP: 0.6315	Reactive groups: 0

Topological Properties
Globularity: 0.238877	Sterimol/B1: 2.40112	Sterimol/B2: 3.5901	Sterimol/B3: 3.74903
Sterimol/B4: 5.35694	Sterimol/L: 11.8628

Surface and Volume Properties
Accessible surface: 410.765	Positive charged surface: 317.381	Negative charged surface: 93.3835	Volume: 208.125
Hydrophobic surface: 334.56	Hydrophilic surface: 76.205

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

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Parent related molecule:

MMs03213184
PUBCHEM-ZINC05141542