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APOLLO-ZINC02510231

MMsINC code: MMs00052397

Type: Neutral
Formula: C₉H₁₄N+

SMILES:

[NH3+]Cc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1927 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.218 g/mol	logS: -1.97325	SlogP: 1.31174	Reactive groups: 0

Topological Properties
Globularity: 0.0978834	Sterimol/B1: 2.47493	Sterimol/B2: 2.96852	Sterimol/B3: 3.21604
Sterimol/B4: 5.66693	Sterimol/L: 10.4078

Surface and Volume Properties
Accessible surface: 347.347	Positive charged surface: 247.364	Negative charged surface: 99.9834	Volume: 159.375
Hydrophobic surface: 273.133	Hydrophilic surface: 74.214

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

MMs00052398
APOLLO-ZINC02510231