MMsINC Database Search


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MMsINC code: MMs02343730

Type: Neutral
Formula: C₁₇H₂₁N₂+

SMILES:

[N+]1(CCCC1c1cccnc1)(Cc1ccccc1)C

InChI:

InChI=1/C17H21N2/c1-19(14-15-7-3-2-4-8-15)12-6-10-17(19)16-9-5-11-18-13-16/h2-5,7-9,11,13,17H,6,10,12,14H2,1H3/q+1/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.169 kcal/mol

Physical Properties
Molecular Weight: 253.369 g/mol	logS: -2.18809	SlogP: 3.9252	Reactive groups: 0

Topological Properties
Globularity: 0.14257	Sterimol/B1: 3.12109	Sterimol/B2: 3.77227	Sterimol/B3: 4.4309
Sterimol/B4: 5.81618	Sterimol/L: 13.7401

Surface and Volume Properties
Accessible surface: 472.267	Positive charged surface: 338.49	Negative charged surface: 133.778	Volume: 268.25
Hydrophobic surface: 434.118	Hydrophilic surface: 38.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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: no related molecules available.