MMsINC Database Search


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MMsINC code: MMs00270256

Type: Ionized
Formula: C₁₆H₂₆N₅O₃+

SMILES:

O1C(C[NH+](CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CC)C

InChI:

InChI=1/C16H25N5O3/c1-6-21-12(9-20-7-10(2)24-11(3)8-20)17-14-13(21)15(22)19(5)16(23)18(14)4/h10-11H,6-9H2,1-5H3/p+1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7655 kcal/mol

Physical Properties
Molecular Weight: 336.416 g/mol	logS: -1.64032	SlogP: 0.2697	Reactive groups: 0

Topological Properties
Globularity: 0.105148	Sterimol/B1: 2.52605	Sterimol/B2: 2.87631	Sterimol/B3: 4.75022
Sterimol/B4: 8.96171	Sterimol/L: 15.0043

Surface and Volume Properties
Accessible surface: 582.565	Positive charged surface: 464.693	Negative charged surface: 117.872	Volume: 330
Hydrophobic surface: 415.817	Hydrophilic surface: 166.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00270255
ASINEX-ZINC02362864