MMsINC Database Search


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MMsINC code: MMs01989015

Type: Neutral
Formula: C₁₁H₁₅N₂+

SMILES:

[NH3+]CCn1c2c(cc1C)cccc2

InChI:

InChI=1/C11H14N2/c1-9-8-10-4-2-3-5-11(10)13(9)7-6-12/h2-5,8H,6-7,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5403 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -1.54915	SlogP: 1.45802	Reactive groups: 0

Topological Properties
Globularity: 0.0665003	Sterimol/B1: 2.48527	Sterimol/B2: 2.66396	Sterimol/B3: 2.97226
Sterimol/B4: 7.12652	Sterimol/L: 11.6084

Surface and Volume Properties
Accessible surface: 397.305	Positive charged surface: 272.043	Negative charged surface: 119.416	Volume: 192.5
Hydrophobic surface: 311.882	Hydrophilic surface: 85.423

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

MMs01989016
IFLAB-ZINC02455201