MMsINC Database Search


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MMsINC code: MMs00001598

Type: Tautomer
Formula: C₁₄H₂₂N+

SMILES:

[NH2+]1CCCCC1CCCc1ccccc1

InChI:

InChI=1/C14H21N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-3,7-8,14-15H,4-6,9-12H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3269 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.6336	SlogP: 2.12517	Reactive groups: 0

Topological Properties
Globularity: 0.0791895	Sterimol/B1: 3.08725	Sterimol/B2: 3.42913	Sterimol/B3: 3.97267
Sterimol/B4: 4.46595	Sterimol/L: 14.8258

Surface and Volume Properties
Accessible surface: 469.762	Positive charged surface: 357.481	Negative charged surface: 112.281	Volume: 235.375
Hydrophobic surface: 436.888	Hydrophilic surface: 32.874

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

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:

MMs00001597
ACDBLOCKS-ZINC03734644