MMsINC Database Search


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MMsINC code: MMs00056839

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[NH2+]1CC(CCC1)Cc1ccccc1

InChI:

InChI=1/C12H17N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-3,5-6,12-13H,4,7-10H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5392 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -1.79117	SlogP: 1.20247	Reactive groups: 0

Topological Properties
Globularity: 0.149692	Sterimol/B1: 3.07485	Sterimol/B2: 3.34608	Sterimol/B3: 4.04429
Sterimol/B4: 4.10549	Sterimol/L: 12.3767

Surface and Volume Properties
Accessible surface: 404.83	Positive charged surface: 309.527	Negative charged surface: 95.3033	Volume: 202.625
Hydrophobic surface: 354.587	Hydrophilic surface: 50.243

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

MMs00056840
APOLLO-ZINC04202605