MMsINC Database Search


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MMsINC code: MMs02851208

Type: Ionized
Formula: C₁₅H₁₆N+

SMILES:

[NH2+]1CCc2cc(ccc2C1)-c1ccccc1

InChI:

InChI=1/C15H15N/c1-2-4-12(5-3-1)13-6-7-15-11-16-9-8-14(15)10-13/h1-7,10,16H,8-9,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8775 kcal/mol

Physical Properties
Molecular Weight: 210.3 g/mol	logS: -3.71124	SlogP: 2.23947	Reactive groups: 0

Topological Properties
Globularity: 0.0562744	Sterimol/B1: 2.97051	Sterimol/B2: 3.10494	Sterimol/B3: 3.26415
Sterimol/B4: 4.7921	Sterimol/L: 14.1777

Surface and Volume Properties
Accessible surface: 450.019	Positive charged surface: 308.043	Negative charged surface: 137.121	Volume: 230.75
Hydrophobic surface: 393.499	Hydrophilic surface: 56.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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:

MMs02851207
PUBCHEM-ZINC02014662