MMsINC Database Search


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

MMsINC code: MMs02379972

Type: Tautomer
Formula: C₁₇H₂₂N₂+2

SMILES:

[NH2+]1CC([NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H20N2/c1-3-7-15(8-4-1)14-19-12-11-18-13-17(19)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.922 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -2.89123	SlogP: 0.7517	Reactive groups: 0

Topological Properties
Globularity: 0.186857	Sterimol/B1: 3.19323	Sterimol/B2: 3.79515	Sterimol/B3: 4.17645
Sterimol/B4: 7.06886	Sterimol/L: 12.8392

Surface and Volume Properties
Accessible surface: 509.191	Positive charged surface: 357.883	Negative charged surface: 151.308	Volume: 282.375
Hydrophobic surface: 445.155	Hydrophilic surface: 64.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02379971
NCID-ZINC02048148