MMsINC Database Search


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MMsINC code: MMs03289033

Type: Ionized
Formula: C₁₁H₂₂N₃+

SMILES:

[NH2+](CCc1nc[nH]c1)CCCCCC

InChI:

InChI=1/C11H21N3/c1-2-3-4-5-7-12-8-6-11-9-13-10-14-11/h9-10,12H,2-8H2,1H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.57961 kcal/mol

Physical Properties
Molecular Weight: 196.318 g/mol	logS: -1.99424	SlogP: 1.09587	Reactive groups: 0

Topological Properties
Globularity: 0.0195534	Sterimol/B1: 2.38056	Sterimol/B2: 2.38435	Sterimol/B3: 3.15557
Sterimol/B4: 4.01427	Sterimol/L: 18.1062

Surface and Volume Properties
Accessible surface: 493.934	Positive charged surface: 424.45	Negative charged surface: 69.4844	Volume: 227
Hydrophobic surface: 377.14	Hydrophilic surface: 116.794

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

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:

MMs03289032
PUBCHEM-ZINC05501666