MMsINC Database Search


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MMsINC code: MMs00926081

Type: Neutral
Formula: C₁₃H₁₆N+

SMILES:

[NH+]12CC(C(CC1)C=C2)c1ccccc1

InChI:

InChI=1/C13H15N/c1-2-4-11(5-3-1)13-10-14-8-6-12(13)7-9-14/h1-6,8,12-13H,7,9-10H2/p+1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6792 kcal/mol

Physical Properties
Molecular Weight: 186.278 g/mol	logS: -1.69647	SlogP: 1.2023	Reactive groups: 0

Topological Properties
Globularity: 0.173815	Sterimol/B1: 3.54649	Sterimol/B2: 3.83184	Sterimol/B3: 3.96087
Sterimol/B4: 4.21102	Sterimol/L: 12.0348

Surface and Volume Properties
Accessible surface: 392.691	Positive charged surface: 293.308	Negative charged surface: 99.3831	Volume: 205.25
Hydrophobic surface: 333.888	Hydrophilic surface: 58.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs00926082
CHEMDIV-ZINC04101142