MMsINC Database Search


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MMsINC code: MMs02221912

Type: Tautomer
Formula: C₁₅H₂₄N+

SMILES:

[NH2+]1C(Cc2ccccc2)C1CCCCCC

InChI:

InChI=1/C15H23N/c1-2-3-4-8-11-14-15(16-14)12-13-9-6-5-7-10-13/h5-7,9-10,14-16H,2-4,8,11-12H2,1H3/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5941 kcal/mol

Physical Properties
Molecular Weight: 218.364 g/mol	logS: -3.90116	SlogP: 2.51367	Reactive groups: 1

Topological Properties
Globularity: 0.0433271	Sterimol/B1: 2.65205	Sterimol/B2: 3.36109	Sterimol/B3: 4.00246
Sterimol/B4: 4.23785	Sterimol/L: 18.2567

Surface and Volume Properties
Accessible surface: 530.068	Positive charged surface: 403.198	Negative charged surface: 126.87	Volume: 260.125
Hydrophobic surface: 467.596	Hydrophilic surface: 62.472

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

Parent related molecule:

MMs02221911
NCID-ZINC01559064