MMsINC Database Search


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MMsINC code: MMs00271507

Type: Ionized
Formula: C₁₇H₂₉N₆O₃+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCOCC)CN1CC[NH+](CC1)CC)C

InChI:

InChI=1/C17H28N6O3/c1-4-21-6-8-22(9-7-21)12-13-18-15-14(23(13)10-11-26-5-2)16(24)19-17(25)20(15)3/h4-12H2,1-3H3,(H,19,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9666 kcal/mol

Physical Properties
Molecular Weight: 365.458 g/mol	logS: -1.31699	SlogP: -0.5276	Reactive groups: 0

Topological Properties
Globularity: 0.136626	Sterimol/B1: 2.24439	Sterimol/B2: 3.44525	Sterimol/B3: 5.69906
Sterimol/B4: 9.86803	Sterimol/L: 15.8332

Surface and Volume Properties
Accessible surface: 638.59	Positive charged surface: 521.54	Negative charged surface: 117.05	Volume: 356.5
Hydrophobic surface: 429.018	Hydrophilic surface: 209.572

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00271506
ASINEX-ZINC02445612