MMsINC Database Search


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

MMsINC code: MMs02344864

Type: Neutral
Formula: C₁₇H₂₂N₂+2

SMILES:

[NH2+]1C(CC([NH3+])CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H20N2/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-10,15-17,19H,11-12,18H2/p+2/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8704 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -3.08824	SlogP: 1.6277	Reactive groups: 0

Topological Properties
Globularity: 0.15372	Sterimol/B1: 2.73586	Sterimol/B2: 2.85986	Sterimol/B3: 4.37141
Sterimol/B4: 8.17218	Sterimol/L: 13.3588

Surface and Volume Properties
Accessible surface: 504.804	Positive charged surface: 341.238	Negative charged surface: 163.566	Volume: 278.25
Hydrophobic surface: 421.243	Hydrophilic surface: 83.561

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

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

MMs02344865
NCID-ZINC01719795