MMsINC Database Search


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MMsINC code: MMs01226632

Type: Neutral
Formula: C₂₀H₂₄N₃+

SMILES:

[NH+]1(CCC(CC1)Cc1ccccc1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C20H23N3/c1-2-6-17(7-3-1)14-18-10-12-22(13-11-18)16-23-15-21-19-8-4-5-9-20(19)23/h1-9,15,18H,10-14,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0119 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -4.04912	SlogP: 2.79777	Reactive groups: 0

Topological Properties
Globularity: 0.122992	Sterimol/B1: 3.1682	Sterimol/B2: 4.25222	Sterimol/B3: 4.92485
Sterimol/B4: 6.21959	Sterimol/L: 16.232

Surface and Volume Properties
Accessible surface: 579.06	Positive charged surface: 392.183	Negative charged surface: 186.877	Volume: 329.375
Hydrophobic surface: 532.459	Hydrophilic surface: 46.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01226633
ENAMINE-ZINC00193710