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ACROSORGANICS-ZINC01680865

MMsINC code: MMs00010768

Type: Neutral
Formula: C₉H₁₄N+

SMILES:

[NH+](Cc1ccccc1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.963 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.218 g/mol	logS: -1.23194	SlogP: 0.5975	Reactive groups: 0

Topological Properties
Globularity: 0.130788	Sterimol/B1: 2.30122	Sterimol/B2: 2.38623	Sterimol/B3: 4.08183
Sterimol/B4: 4.79027	Sterimol/L: 11.1369

Surface and Volume Properties
Accessible surface: 355.196	Positive charged surface: 275.856	Negative charged surface: 79.3401	Volume: 162.75
Hydrophobic surface: 296.965	Hydrophilic surface: 58.231

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

MMs00010769
ACROSORGANICS-ZINC01680865