MMsINC Database Search


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MMsINC code: MMs02249127

Type: Neutral
Formula: C₂₀H₃₂N₃+

SMILES:

[NH+](CCCCCCNc1c2nccc(c2ccc1)C)(CC)CC

InChI:

InChI=1/C20H31N3/c1-4-23(5-2)16-9-7-6-8-14-21-19-12-10-11-18-17(3)13-15-22-20(18)19/h10-13,15,21H,4-9,14,16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1516 kcal/mol

Physical Properties
Molecular Weight: 314.497 g/mol	logS: -3.5788	SlogP: 3.44022	Reactive groups: 0

Topological Properties
Globularity: 0.0242652	Sterimol/B1: 2.05366	Sterimol/B2: 4.21631	Sterimol/B3: 5.46089
Sterimol/B4: 5.7679	Sterimol/L: 21.7405

Surface and Volume Properties
Accessible surface: 663.196	Positive charged surface: 510.624	Negative charged surface: 147.257	Volume: 358.25
Hydrophobic surface: 570.249	Hydrophilic surface: 92.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02249128
NCID-ZINC01594805