MMsINC Database Search


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MMsINC code: MMs00270698

Type: Ionized
Formula: C₁₆H₂₆N₅O₃+

SMILES:

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

InChI:

InChI=1/C16H25N5O3/c1-18-14-13(15(23)19(2)16(18)24)21(9-6-10-22)12(17-14)11-20-7-4-3-5-8-20/h22H,3-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.9661 kcal/mol

Physical Properties
Molecular Weight: 336.416 g/mol	logS: -1.12059	SlogP: 0.0089	Reactive groups: 0

Topological Properties
Globularity: 0.081365	Sterimol/B1: 2.46549	Sterimol/B2: 2.65277	Sterimol/B3: 4.26627
Sterimol/B4: 10.8348	Sterimol/L: 14.833

Surface and Volume Properties
Accessible surface: 597.178	Positive charged surface: 499.796	Negative charged surface: 97.3823	Volume: 324.75
Hydrophobic surface: 449.829	Hydrophilic surface: 147.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00270697
ASINEX-ZINC02386100