MMsINC Database Search


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

MMsINC code: MMs02874222

Type: Ionized
Formula: C₁₇H₂₁N₂+

SMILES:

[NH2+]=C(N)c1ccc(cc1)-c1ccc(cc1)CCCC

InChI:

InChI=1/C17H20N2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h5-12H,2-4H2,1H3,(H3,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0859 kcal/mol

Physical Properties
Molecular Weight: 253.369 g/mol	logS: -6.25933	SlogP: 2.16057	Reactive groups: 0

Topological Properties
Globularity: 0.0379413	Sterimol/B1: 2.45248	Sterimol/B2: 2.85938	Sterimol/B3: 4.47033
Sterimol/B4: 4.55747	Sterimol/L: 18.5542

Surface and Volume Properties
Accessible surface: 547.271	Positive charged surface: 379.129	Negative charged surface: 162.31	Volume: 281.625
Hydrophobic surface: 402.914	Hydrophilic surface: 144.357

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

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:

MMs02874221
PUBCHEM-ZINC02127718