MMsINC Database Search


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MMsINC code: MMs03402337

Type: Neutral
Formula: C₁₇H₂₈N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)N(CCCC)CCCC)C

InChI:

InChI=1/C17H27N5O3/c1-5-7-9-21(10-8-6-2)13(23)11-22-12-18-15-14(22)16(24)20(4)17(25)19(15)3/h12H,5-11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2437 kcal/mol

Physical Properties
Molecular Weight: 350.443 g/mol	logS: -2.81892	SlogP: 1.6392	Reactive groups: 0

Topological Properties
Globularity: 0.119599	Sterimol/B1: 2.13015	Sterimol/B2: 4.11503	Sterimol/B3: 4.13427
Sterimol/B4: 11.0797	Sterimol/L: 15.3398

Surface and Volume Properties
Accessible surface: 643.393	Positive charged surface: 525.317	Negative charged surface: 118.076	Volume: 350.25
Hydrophobic surface: 457.412	Hydrophilic surface: 185.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.