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MMsINC code: MMs01959196

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[NH3+]CC(c1ccc(cc1)CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N2/c1-2-13-7-9-14(10-8-13)16(11-19)17-12-20-18-6-4-3-5-15(17)18/h3-10,12,16,20H,2,11,19H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0131 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -4.00838	SlogP: 3.10407	Reactive groups: 0

Topological Properties
Globularity: 0.176013	Sterimol/B1: 3.3051	Sterimol/B2: 3.93934	Sterimol/B3: 3.96158
Sterimol/B4: 6.81648	Sterimol/L: 14.7084

Surface and Volume Properties
Accessible surface: 532.516	Positive charged surface: 362.541	Negative charged surface: 165.43	Volume: 290.375
Hydrophobic surface: 401.171	Hydrophilic surface: 131.345

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs01959197
IBS-ZINC06645701