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PUBCHEM-ZINC06858815

MMsINC code: MMs03878329

Type: Ionized
Formula: C₁₀H₁₇N₂+

SMILES:

[NH2+](Cc1ncccc1)C(C)(C)C

InChI:

InChI=1/C10H16N2/c1-10(2,3)12-8-9-6-4-5-7-11-9/h4-7,12H,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2989 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -0.9774	SlogP: 1.2099	Reactive groups: 0

Topological Properties
Globularity: 0.10689	Sterimol/B1: 2.57598	Sterimol/B2: 2.63569	Sterimol/B3: 4.05471
Sterimol/B4: 5.28168	Sterimol/L: 12.0503

Surface and Volume Properties
Accessible surface: 397.976	Positive charged surface: 292.24	Negative charged surface: 105.736	Volume: 191.875
Hydrophobic surface: 330.756	Hydrophilic surface: 67.22

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:

MMs03878328
PUBCHEM-ZINC06858815