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ENAMINE-ZINC03411323

MMsINC code: MMs01425947

Type: Neutral
Formula: C₉H₁₄N+

SMILES:

[NH3+]C(C)c1ccccc1C

InChI:

InChI=1/C9H13N/c1-7-5-3-4-6-9(7)8(2)10/h3-6,8H,10H2,1-2H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3475 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.218 g/mol	logS: -1.82654	SlogP: 1.39342	Reactive groups: 0

Topological Properties
Globularity: 0.18255	Sterimol/B1: 2.07508	Sterimol/B2: 3.23185	Sterimol/B3: 3.44066
Sterimol/B4: 6.73339	Sterimol/L: 10.0745

Surface and Volume Properties
Accessible surface: 343.81	Positive charged surface: 235.796	Negative charged surface: 108.014	Volume: 160.125
Hydrophobic surface: 265.76	Hydrophilic surface: 78.05

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

MMs01425948
ENAMINE-ZINC03411323