MMsINC Database Search


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MMsINC code: MMs03366590

Type: Neutral
Formula: C₁₅H₂₀N₅O₃+

SMILES:

o1cccc1CNc1[n+](c2c([nH]1)N(C)C(=O)NC2=O)CCCC

InChI:

InChI=1/C15H19N5O3/c1-3-4-7-20-11-12(19(2)15(22)18-13(11)21)17-14(20)16-9-10-6-5-8-23-10/h5-6,8H,3-4,7,9H2,1-2H3,(H2,16,17,18,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.1821 kcal/mol

Physical Properties
Molecular Weight: 318.357 g/mol	logS: -3.7318	SlogP: 2.1398	Reactive groups: 0

Topological Properties
Globularity: 0.0785474	Sterimol/B1: 2.39291	Sterimol/B2: 2.42999	Sterimol/B3: 4.15703
Sterimol/B4: 9.87885	Sterimol/L: 15.378

Surface and Volume Properties
Accessible surface: 574.968	Positive charged surface: 395.078	Negative charged surface: 179.89	Volume: 297.5
Hydrophobic surface: 376.605	Hydrophilic surface: 198.363

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