MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01674478

Type: Neutral
Formula: C₁₅H₂₂N+

SMILES:

[NH2+](CC1CCCC=C1)Cc1ccc(cc1)C

InChI:

InChI=1/C15H21N/c1-13-7-9-15(10-8-13)12-16-11-14-5-3-2-4-6-14/h3,5,7-10,14,16H,2,4,6,11-12H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3459 kcal/mol

Physical Properties
Molecular Weight: 216.348 g/mol	logS: -2.89841	SlogP: 2.68112	Reactive groups: 0

Topological Properties
Globularity: 0.0611381	Sterimol/B1: 2.55493	Sterimol/B2: 3.57412	Sterimol/B3: 4.28741
Sterimol/B4: 4.58518	Sterimol/L: 15.9185

Surface and Volume Properties
Accessible surface: 497.065	Positive charged surface: 364.706	Negative charged surface: 132.359	Volume: 250.375
Hydrophobic surface: 444.083	Hydrophilic surface: 52.982

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01674479
ENAMINE-ZINC06560684