MMsINC Database Search


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

MMsINC code: MMs02465858

Type: Ionized
Formula: C₁₂H₂₁N₂O+

SMILES:

OC(C[NH2+]Cc1ccc(N(C)C)cc1)C

InChI:

InChI=1/C12H20N2O/c1-10(15)8-13-9-11-4-6-12(7-5-11)14(2)3/h4-7,10,13,15H,8-9H2,1-3H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4979 kcal/mol

Physical Properties
Molecular Weight: 209.313 g/mol	logS: -1.15307	SlogP: 0.4632	Reactive groups: 0

Topological Properties
Globularity: 0.0622351	Sterimol/B1: 2.92516	Sterimol/B2: 3.22657	Sterimol/B3: 3.98139
Sterimol/B4: 4.63478	Sterimol/L: 15.2948

Surface and Volume Properties
Accessible surface: 479.424	Positive charged surface: 393.066	Negative charged surface: 86.3579	Volume: 235
Hydrophobic surface: 394.924	Hydrophilic surface: 84.5

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:

MMs02465857
NCID-ZINC05488195