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FDA-ZINC06036847

MMsINC code: MMs01727529

Type: Neutral
Formula: C₉H₁₄N+

SMILES:

[NH3+]C(Cc1ccccc1)C

InChI:

InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3368 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.218 g/mol	logS: -1.41409	SlogP: 0.85947	Reactive groups: 0

Topological Properties
Globularity: 0.143806	Sterimol/B1: 2.96413	Sterimol/B2: 3.40384	Sterimol/B3: 3.56107
Sterimol/B4: 3.81299	Sterimol/L: 11.2296

Surface and Volume Properties
Accessible surface: 348.602	Positive charged surface: 245.995	Negative charged surface: 102.608	Volume: 160.5
Hydrophobic surface: 275.872	Hydrophilic surface: 72.73

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

MMs01727530
FDA-ZINC06036847