MMsINC Database Search


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MMsINC code: MMs00337242

Type: Ionized
Formula: C₁₅H₂₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC)C[NH+]1CCCCC1)C

InChI:

InChI=1/C15H23N5O2/c1-4-20-11(10-19-8-6-5-7-9-19)16-13-12(20)14(21)18(3)15(22)17(13)2/h4-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.2564 kcal/mol

Physical Properties
Molecular Weight: 306.39 g/mol	logS: -1.44857	SlogP: 0.6464	Reactive groups: 0

Topological Properties
Globularity: 0.0895504	Sterimol/B1: 2.4983	Sterimol/B2: 2.84662	Sterimol/B3: 4.21213
Sterimol/B4: 8.75272	Sterimol/L: 15.0384

Surface and Volume Properties
Accessible surface: 544.908	Positive charged surface: 453.34	Negative charged surface: 91.5685	Volume: 303.75
Hydrophobic surface: 425.097	Hydrophilic surface: 119.811

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:

MMs00337241
ASINEX-ZINC04453297