MMsINC Database Search


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MMsINC code: MMs01691694

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[NH2+](Cc1ccccc1)C1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.806 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.05691	SlogP: 1.959	Reactive groups: 0

Topological Properties
Globularity: 0.12305	Sterimol/B1: 2.97416	Sterimol/B2: 3.56677	Sterimol/B3: 3.90895
Sterimol/B4: 4.09514	Sterimol/L: 12.4699

Surface and Volume Properties
Accessible surface: 415.354	Positive charged surface: 291.244	Negative charged surface: 124.11	Volume: 201.875
Hydrophobic surface: 396.356	Hydrophilic surface: 18.998

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

MMs01691695
ENAMINE-ZINC06650870