MMsINC Database Search


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MMsINC code: MMs03878797

Type: Ionized
Formula: C₁₂H₂₁N₂+

SMILES:

[NH2+](Cc1ncccc1)CCCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2247 kcal/mol

Physical Properties
Molecular Weight: 193.314 g/mol	logS: -2.07041	SlogP: 1.9917	Reactive groups: 0

Topological Properties
Globularity: 0.0222394	Sterimol/B1: 2.67588	Sterimol/B2: 2.8542	Sterimol/B3: 3.60028
Sterimol/B4: 4.20007	Sterimol/L: 17.1735

Surface and Volume Properties
Accessible surface: 484.127	Positive charged surface: 386.648	Negative charged surface: 97.4789	Volume: 227.625
Hydrophobic surface: 426.311	Hydrophilic surface: 57.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03878796
PUBCHEM-ZINC06859293