MMsINC Database Search


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MMsINC code: MMs02345658

Type: Neutral
Formula: C₁₀H₁₄N+

SMILES:

[NH2+](C)C1(CC1)c1ccccc1

InChI:

InChI=1/C10H13N/c1-11-10(7-8-10)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9804 kcal/mol

Physical Properties
Molecular Weight: 148.229 g/mol	logS: -1.65337	SlogP: 1.1804	Reactive groups: 0

Topological Properties
Globularity: 0.276514	Sterimol/B1: 1.969	Sterimol/B2: 2.42887	Sterimol/B3: 4.52485
Sterimol/B4: 5.87446	Sterimol/L: 10.0517

Surface and Volume Properties
Accessible surface: 361.838	Positive charged surface: 259.982	Negative charged surface: 101.855	Volume: 171.375
Hydrophobic surface: 280.405	Hydrophilic surface: 81.433

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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Ions/Tautomers related molecules

MMs02345659
NCID-ZINC01720723