MMsINC Database Search


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MMsINC code: MMs02365880

Type: Neutral
Formula: C₁₆H₂₁N₂+

SMILES:

[NH2+](CC1CC=CC1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2/c1-2-6-13(5-1)11-17-10-9-14-12-18-16-8-4-3-7-15(14)16/h1-4,7-8,12-13,17-18H,5-6,9-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.235 kcal/mol

Physical Properties
Molecular Weight: 241.358 g/mol	logS: -1.94719	SlogP: 2.23997	Reactive groups: 0

Topological Properties
Globularity: 0.0513119	Sterimol/B1: 2.57154	Sterimol/B2: 3.39916	Sterimol/B3: 3.5022
Sterimol/B4: 6.9044	Sterimol/L: 16.5529

Surface and Volume Properties
Accessible surface: 520.288	Positive charged surface: 359.066	Negative charged surface: 156.649	Volume: 266.5
Hydrophobic surface: 409.183	Hydrophilic surface: 111.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs02365881
NCID-ZINC01758296