MMsINC Database Search


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MMsINC code: MMs00408648

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[NH3+]C(C)c1cc2CCCc2cc1

InChI:

InChI=1/C11H15N/c1-8(12)10-6-5-9-3-2-4-11(9)7-10/h5-8H,2-4,12H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8131 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -2.71364	SlogP: 1.57364	Reactive groups: 0

Topological Properties
Globularity: 0.104206	Sterimol/B1: 2.48955	Sterimol/B2: 3.94935	Sterimol/B3: 3.99176
Sterimol/B4: 4.29114	Sterimol/L: 11.9194

Surface and Volume Properties
Accessible surface: 393.841	Positive charged surface: 295.254	Negative charged surface: 98.5869	Volume: 185.125
Hydrophobic surface: 310.9	Hydrophilic surface: 82.941

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

MMs00408649
ASINEX-ZINC04944070