MMsINC Database Search


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MMsINC code: MMs00275654

Type: Ionized
Formula: C₁₆H₂₇N₆O₃+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCOC)CN1CC[NH+](CC1)C)C

InChI:

InChI=1/C16H26N6O3/c1-18-5-7-21(8-6-18)11-12-17-14-13(22(12)9-10-25-4)15(23)20(3)16(24)19(14)2/h5-11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.506 kcal/mol

Physical Properties
Molecular Weight: 351.431 g/mol	logS: -0.55658	SlogP: -0.9656	Reactive groups: 0

Topological Properties
Globularity: 0.118419	Sterimol/B1: 1.969	Sterimol/B2: 3.49565	Sterimol/B3: 4.38464
Sterimol/B4: 10.2683	Sterimol/L: 16.1389

Surface and Volume Properties
Accessible surface: 598.87	Positive charged surface: 538.901	Negative charged surface: 59.9695	Volume: 345.375
Hydrophobic surface: 458.451	Hydrophilic surface: 140.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00275653
ASINEX-ZINC02597756