MMsINC Database Search


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MMsINC code: MMs03820054

Type: Ionized
Formula: C₁₁H₁₇N₂+

SMILES:

[NH2+]1CC(CC1c1ccncc1C)C

InChI:

InChI=1/C11H16N2/c1-8-5-11(13-6-8)10-3-4-12-7-9(10)2/h3-4,7-8,11,13H,5-6H2,1-2H3/p+1/t8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7517 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -0.75747	SlogP: 1.12982	Reactive groups: 0

Topological Properties
Globularity: 0.15246	Sterimol/B1: 1.969	Sterimol/B2: 3.16372	Sterimol/B3: 3.64581
Sterimol/B4: 6.81112	Sterimol/L: 12.1609

Surface and Volume Properties
Accessible surface: 396.276	Positive charged surface: 319.45	Negative charged surface: 76.8268	Volume: 196.5
Hydrophobic surface: 319.68	Hydrophilic surface: 76.596

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

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:

MMs03820053
PUBCHEM-ZINC06614874