MMsINC Database Search


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MMsINC code: MMs03521043

Type: Neutral
Formula: C₁₇H₂₃N₃+2

SMILES:

[N+](CCC[n+]1cc2c3c([nH]c2cc1)cccc3)(C)(C)C

InChI:

InChI=1/C17H22N3/c1-20(2,3)12-6-10-19-11-9-17-15(13-19)14-7-4-5-8-16(14)18-17/h4-5,7-9,11,13H,6,10,12H2,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1691 kcal/mol

Physical Properties
Molecular Weight: 269.392 g/mol	logS: -2.10222	SlogP: 2.9713	Reactive groups: 0

Topological Properties
Globularity: 0.0593493	Sterimol/B1: 2.7108	Sterimol/B2: 3.10594	Sterimol/B3: 4.52844
Sterimol/B4: 6.79013	Sterimol/L: 16.3588

Surface and Volume Properties
Accessible surface: 539.169	Positive charged surface: 414.124	Negative charged surface: 113.114	Volume: 289.125
Hydrophobic surface: 427.51	Hydrophilic surface: 111.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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: no related molecules available.