MMsINC Database Search


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MMsINC code: MMs02885330

Type: Neutral
Formula: C₂₁H₂₇N₄O+

SMILES:

OCC[NH+]1CCN(CC1)Cc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H26N4O/c26-15-14-23-10-12-24(13-11-23)17-21-22-19-8-4-5-9-20(19)25(21)16-18-6-2-1-3-7-18/h1-9,26H,10-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9846 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -2.98956	SlogP: 1.3102	Reactive groups: 0

Topological Properties
Globularity: 0.112424	Sterimol/B1: 2.50145	Sterimol/B2: 3.83917	Sterimol/B3: 4.05666
Sterimol/B4: 10.5825	Sterimol/L: 15.5258

Surface and Volume Properties
Accessible surface: 640.613	Positive charged surface: 457.896	Negative charged surface: 182.718	Volume: 366
Hydrophobic surface: 543.964	Hydrophilic surface: 96.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.