MMsINC Database Search


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MMsINC code: MMs02335381

Type: Tautomer
Formula: C₁₇H₂₂N+

SMILES:

[NH2+](CCc1ccccc1)CCCc1ccccc1

InChI:

InChI=1/C17H21N/c1-3-8-16(9-4-1)12-7-14-18-15-13-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7974 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -3.1936	SlogP: 2.42524	Reactive groups: 0

Topological Properties
Globularity: 0.0324866	Sterimol/B1: 2.47108	Sterimol/B2: 3.6453	Sterimol/B3: 3.64756
Sterimol/B4: 3.97375	Sterimol/L: 18.8468

Surface and Volume Properties
Accessible surface: 549.284	Positive charged surface: 366.563	Negative charged surface: 182.721	Volume: 276
Hydrophobic surface: 514.504	Hydrophilic surface: 34.78

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

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Parent related molecule:

MMs02335380
NCID-ZINC01707035