MMsINC Database Search


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MMsINC code: MMs00246272

Type: Neutral
Formula: C₂₀H₃₀N₅+

SMILES:

[NH+]1(CC2(CCCCC2)CCC1)Cc1nnnn1CCc1ccccc1

InChI:

InChI=1/C20H29N5/c1-3-8-18(9-4-1)10-15-25-19(21-22-23-25)16-24-14-7-13-20(17-24)11-5-2-6-12-20/h1,3-4,8-9H,2,5-7,10-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8675 kcal/mol

Physical Properties
Molecular Weight: 340.495 g/mol	logS: -3.33903	SlogP: 2.57777	Reactive groups: 0

Topological Properties
Globularity: 0.107085	Sterimol/B1: 2.5259	Sterimol/B2: 3.2874	Sterimol/B3: 4.28326
Sterimol/B4: 8.31499	Sterimol/L: 15.5653

Surface and Volume Properties
Accessible surface: 620.974	Positive charged surface: 419.522	Negative charged surface: 167.695	Volume: 359.625
Hydrophobic surface: 568.538	Hydrophilic surface: 52.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00246273
ASINEX-ZINC01360757