MMsINC Database Search


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MMsINC code: MMs02137443

Type: Ionized
Formula: C₁₅H₂₃N₄O₂+

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C15H22N4O2/c1-17-4-6-19(7-5-17)15(20)13-2-3-14(16-12-13)18-8-10-21-11-9-18/h2-3,12H,4-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8992 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -0.71937	SlogP: -1.1113	Reactive groups: 0

Topological Properties
Globularity: 0.0713816	Sterimol/B1: 2.50035	Sterimol/B2: 2.58824	Sterimol/B3: 4.49133
Sterimol/B4: 5.88051	Sterimol/L: 16.7002

Surface and Volume Properties
Accessible surface: 547.953	Positive charged surface: 470.458	Negative charged surface: 77.4942	Volume: 289.5
Hydrophobic surface: 428.336	Hydrophilic surface: 119.617

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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Parent related molecule:

MMs02137442
MAYBRIDGE-ZINC00131605