MMsINC Database Search


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MMsINC code: MMs02875037

Type: Ionized
Formula: C₁₇H₂₁N₂+

SMILES:

[NH2+]=C(N)c1ccccc1-c1ccccc1CCCC

InChI:

InChI=1/C17H20N2/c1-2-3-8-13-9-4-5-10-14(13)15-11-6-7-12-16(15)17(18)19/h4-7,9-12H,2-3,8H2,1H3,(H3,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2241 kcal/mol

Physical Properties
Molecular Weight: 253.369 g/mol	logS: -6.25933	SlogP: 2.16057	Reactive groups: 0

Topological Properties
Globularity: 0.366042	Sterimol/B1: 4.39018	Sterimol/B2: 4.85974	Sterimol/B3: 5.42435
Sterimol/B4: 6.77067	Sterimol/L: 11.9304

Surface and Volume Properties
Accessible surface: 512.538	Positive charged surface: 361.462	Negative charged surface: 150.789	Volume: 279.875
Hydrophobic surface: 392.118	Hydrophilic surface: 120.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02875036
PUBCHEM-ZINC02135767