MMsINC Database Search


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MMsINC code: MMs00001451

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[NH2+]1CCCC1Cc1ccccc1C

InChI:

InChI=1/C12H17N/c1-10-5-2-3-6-11(10)9-12-7-4-8-13-12/h2-3,5-6,12-13H,4,7-9H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.341 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.18876	SlogP: 1.26329	Reactive groups: 0

Topological Properties
Globularity: 0.146479	Sterimol/B1: 2.12244	Sterimol/B2: 3.25102	Sterimol/B3: 3.62734
Sterimol/B4: 6.60308	Sterimol/L: 12.1627

Surface and Volume Properties
Accessible surface: 406.697	Positive charged surface: 295.402	Negative charged surface: 111.295	Volume: 204.875
Hydrophobic surface: 371.837	Hydrophilic surface: 34.86

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

MMs00001452
ACDBLOCKS-ZINC03732258