MMsINC Database Search


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

MMsINC code: MMs00290081

Type: Ionized
Formula: C₁₃H₂₁N₂+

SMILES:

[NH+]1(CCNCC1)C(C)c1ccc(cc1)C

InChI:

InChI=1/C13H20N2/c1-11-3-5-13(6-4-11)12(2)15-9-7-14-8-10-15/h3-6,12,14H,7-10H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9981 kcal/mol

Physical Properties
Molecular Weight: 205.325 g/mol	logS: -1.94885	SlogP: 0.63962	Reactive groups: 0

Topological Properties
Globularity: 0.127375	Sterimol/B1: 3.3983	Sterimol/B2: 3.67718	Sterimol/B3: 4.17616
Sterimol/B4: 5.60527	Sterimol/L: 13.5651

Surface and Volume Properties
Accessible surface: 454.103	Positive charged surface: 348.106	Negative charged surface: 105.996	Volume: 232.875
Hydrophobic surface: 392.302	Hydrophilic surface: 61.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00290079
ASINEX-ZINC03726974