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MMsINC code: MMs03148386

Type: Ionized
Formula: C₁₂H₂₁N₂+

SMILES:

[NH2+](Cc1n(ccc1)C)C1CCCCC1

InChI:

InChI=1/C12H20N2/c1-14-9-5-8-12(14)10-13-11-6-3-2-4-7-11/h5,8-9,11,13H,2-4,6-7,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.31604 kcal/mol

Physical Properties
Molecular Weight: 193.314 g/mol	logS: -1.06228	SlogP: 2.0468	Reactive groups: 0

Topological Properties
Globularity: 0.10306	Sterimol/B1: 2.0551	Sterimol/B2: 2.59044	Sterimol/B3: 4.13668
Sterimol/B4: 5.87882	Sterimol/L: 13.6213

Surface and Volume Properties
Accessible surface: 446.553	Positive charged surface: 349.794	Negative charged surface: 96.7588	Volume: 222.375
Hydrophobic surface: 400.627	Hydrophilic surface: 45.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03148385
PUBCHEM-ZINC04657544