MMsINC Database Search


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

MMsINC code: MMs02857977

Type: Neutral
Formula: C₁₃H₂₁N

SMILES:

N(C(C(C)C)c1ccccc1)C(C)C

InChI:

InChI=1/C13H21N/c1-10(2)13(14-11(3)4)12-8-6-5-7-9-12/h5-11,13-14H,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9222 kcal/mol

Physical Properties
Molecular Weight: 191.318 g/mol	logS: -2.51055	SlogP: 3.4772	Reactive groups: 0

Topological Properties
Globularity: 0.341545	Sterimol/B1: 2.08854	Sterimol/B2: 3.01789	Sterimol/B3: 5.47846
Sterimol/B4: 6.4421	Sterimol/L: 10.4349

Surface and Volume Properties
Accessible surface: 431.675	Positive charged surface: 291.845	Negative charged surface: 139.829	Volume: 224.625
Hydrophobic surface: 352.424	Hydrophilic surface: 79.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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

MMs02857978
PUBCHEM-ZINC02027705