MMsINC Database Search


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

MMsINC code: MMs02904328

Type: Ionized
Formula: C₁₄H₂₂N+

SMILES:

[NH2+]1CCCC1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C14H21N/c1-14(2,3)12-8-6-11(7-9-12)13-5-4-10-15-13/h6-9,13,15H,4-5,10H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1868 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -3.67295	SlogP: 2.4779	Reactive groups: 0

Topological Properties
Globularity: 0.0990032	Sterimol/B1: 2.37112	Sterimol/B2: 3.64856	Sterimol/B3: 4.09396
Sterimol/B4: 4.9005	Sterimol/L: 13.2766

Surface and Volume Properties
Accessible surface: 456.453	Positive charged surface: 345.97	Negative charged surface: 110.482	Volume: 238.625
Hydrophobic surface: 365.178	Hydrophilic surface: 91.275

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:

Parent related molecule:

MMs02904327
PUBCHEM-ZINC02582575