MMsINC Database Search


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MMsINC code: MMs00093017

Type: Tautomer
Formula: C₂₀H₂₉N₃+2

SMILES:

[NH+](Cc1cc2c3c(n(c2cc1)CC)cccc3)(CC[NH+](C)C)C

InChI:

InChI=1/C20H27N3/c1-5-23-19-9-7-6-8-17(19)18-14-16(10-11-20(18)23)15-22(4)13-12-21(2)3/h6-11,14H,5,12-13,15H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1292 kcal/mol

Physical Properties
Molecular Weight: 311.473 g/mol	logS: -3.46324	SlogP: 1.5064	Reactive groups: 0

Topological Properties
Globularity: 0.0408873	Sterimol/B1: 2.38541	Sterimol/B2: 3.06905	Sterimol/B3: 3.59765
Sterimol/B4: 8.40686	Sterimol/L: 18.487

Surface and Volume Properties
Accessible surface: 626.137	Positive charged surface: 478.978	Negative charged surface: 136.167	Volume: 348.625
Hydrophobic surface: 514.188	Hydrophilic surface: 111.949

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:

MMs00093016
ASINEX-ZINC00210111