MMsINC Database Search


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MMsINC code: MMs00271390

Type: Ionized
Formula: C₁₇H₂₇N₄O+

SMILES:

OCC[NH+]1CCN(CC1)Cc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C17H26N4O/c1-2-7-21-16-6-4-3-5-15(16)18-17(21)14-20-10-8-19(9-11-20)12-13-22/h3-6,22H,2,7-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9919 kcal/mol

Physical Properties
Molecular Weight: 303.43 g/mol	logS: -1.75064	SlogP: 0.6719	Reactive groups: 0

Topological Properties
Globularity: 0.0772041	Sterimol/B1: 2.21015	Sterimol/B2: 3.25727	Sterimol/B3: 4.06083
Sterimol/B4: 9.27717	Sterimol/L: 16.2959

Surface and Volume Properties
Accessible surface: 586.756	Positive charged surface: 461.656	Negative charged surface: 125.1	Volume: 319.25
Hydrophobic surface: 477.333	Hydrophilic surface: 109.423

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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Parent related molecule:

MMs00271389
ASINEX-ZINC02440000