MMsINC Database Search


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MMsINC code: MMs02384137

Type: Tautomer
Formula: C₁₈H₂₁N₂+

SMILES:

[NH+]1(CCCC1)CCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C18H20N2/c1-3-9-17-15(7-1)16-8-2-4-10-18(16)20(17)14-13-19-11-5-6-12-19/h1-4,7-10H,5-6,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7796 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.84135	SlogP: 2.7396	Reactive groups: 0

Topological Properties
Globularity: 0.0643063	Sterimol/B1: 2.73587	Sterimol/B2: 3.21759	Sterimol/B3: 3.72087
Sterimol/B4: 9.15921	Sterimol/L: 13.9123

Surface and Volume Properties
Accessible surface: 520.311	Positive charged surface: 344.057	Negative charged surface: 164.396	Volume: 287.875
Hydrophobic surface: 492.671	Hydrophilic surface: 27.64

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:

MMs02384136
NCID-ZINC04365795