MMsINC Database Search


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MMsINC code: MMs03147831

Type: Ionized
Formula: C₁₇H₁₆N+

SMILES:

[NH+]1(CC1)C1c2c(C=Cc3c1cccc3)cccc2

InChI:

InChI=1/C17H15N/c1-3-7-15-13(5-1)9-10-14-6-2-4-8-16(14)17(15)18-11-12-18/h1-10,17H,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3473 kcal/mol

Physical Properties
Molecular Weight: 234.322 g/mol	logS: -3.75046	SlogP: 2.2538	Reactive groups: 1

Topological Properties
Globularity: 0.332721	Sterimol/B1: 2.64035	Sterimol/B2: 3.14775	Sterimol/B3: 4.60292
Sterimol/B4: 6.32121	Sterimol/L: 12.1978

Surface and Volume Properties
Accessible surface: 461.82	Positive charged surface: 311.87	Negative charged surface: 149.951	Volume: 251.5
Hydrophobic surface: 456.156	Hydrophilic surface: 5.664

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:

MMs03147830
PUBCHEM-ZINC04655736