MMsINC Database Search


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MMsINC code: MMs03607324

Type: Ionized
Formula: C₁₁H₂₄N₂+2

SMILES:

[NH2+]1CCC(C)C1C1CCC[NH+](C1)C

InChI:

InChI=1/C11H22N2/c1-9-5-6-12-11(9)10-4-3-7-13(2)8-10/h9-12H,3-8H2,1-2H3/p+2/t9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8359 kcal/mol

Physical Properties
Molecular Weight: 184.327 g/mol	logS: -0.58945	SlogP: -1.1171	Reactive groups: 0

Topological Properties
Globularity: 0.109691	Sterimol/B1: 2.34888	Sterimol/B2: 2.77942	Sterimol/B3: 4.10238
Sterimol/B4: 5.61079	Sterimol/L: 12.0548

Surface and Volume Properties
Accessible surface: 416.238	Positive charged surface: 380.139	Negative charged surface: 36.0989	Volume: 217.375
Hydrophobic surface: 317.092	Hydrophilic surface: 99.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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:

MMs03607323
PUBCHEM-ZINC06199862