MMsINC Database Search


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MMsINC code: MMs00438966

Type: Neutral
Formula: C₁₀H₁₄N+

SMILES:

[NH2+]1Cc2c(CC1C)cccc2

InChI:

InChI=1/C10H13N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-5,8,11H,6-7H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1337 kcal/mol

Physical Properties
Molecular Weight: 148.229 g/mol	logS: -1.61207	SlogP: 0.96097	Reactive groups: 0

Topological Properties
Globularity: 0.0633495	Sterimol/B1: 2.69158	Sterimol/B2: 2.89742	Sterimol/B3: 3.512
Sterimol/B4: 4.63915	Sterimol/L: 11.247

Surface and Volume Properties
Accessible surface: 353.273	Positive charged surface: 251.403	Negative charged surface: 101.87	Volume: 167.25
Hydrophobic surface: 296.655	Hydrophilic surface: 56.618

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

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

MMs00438967
ASINEX-ZINC05027515