MMsINC Database Search


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MMsINC code: MMs03365594

Type: Neutral
Formula: C₁₅H₂₆N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCCCC)NC(CC)C)C

InChI:

InChI=1/C15H25N5O2/c1-5-7-8-9-20-11-12(17-14(20)16-10(3)6-2)19(4)15(22)18-13(11)21/h10H,5-9H2,1-4H3,(H2,16,17,18,21,22)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.3237 kcal/mol

Physical Properties
Molecular Weight: 308.406 g/mol	logS: -3.58374	SlogP: 2.2688	Reactive groups: 0

Topological Properties
Globularity: 0.106984	Sterimol/B1: 3.5135	Sterimol/B2: 3.96738	Sterimol/B3: 5.48139
Sterimol/B4: 7.21964	Sterimol/L: 14.8935

Surface and Volume Properties
Accessible surface: 576.195	Positive charged surface: 436.926	Negative charged surface: 139.269	Volume: 310.25
Hydrophobic surface: 364.776	Hydrophilic surface: 211.419

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

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.