MMsINC Database Search


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MMsINC code: MMs02822445

Type: Ionized
Formula: C₁₅H₁₆N+

SMILES:

[NH2+]1Cc2c(CC1)cccc2-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0459 kcal/mol

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

Topological Properties
Globularity: 0.129677	Sterimol/B1: 3.61049	Sterimol/B2: 3.61727	Sterimol/B3: 3.69916
Sterimol/B4: 6.18816	Sterimol/L: 12.3809

Surface and Volume Properties
Accessible surface: 441.669	Positive charged surface: 306.224	Negative charged surface: 134.508	Volume: 228.375
Hydrophobic surface: 388.57	Hydrophilic surface: 53.099

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:

MMs02822444
PUBCHEM-ZINC01843271