MMsINC Database Search


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MMsINC code: MMs03686966

Type: Neutral
Formula: C₁₅H₂₃N₃O₄

SMILES:

OC(=O)C1N(CCC1)C(=O)C1N(CCC1)C(=O)C1NCCC1

InChI:

InChI=1/C15H23N3O4/c19-13(10-4-1-7-16-10)17-8-2-5-11(17)14(20)18-9-3-6-12(18)15(21)22/h10-12,16H,1-9H2,(H,21,22)/t10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5328 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -1.14362	SlogP: -0.195	Reactive groups: 0

Topological Properties
Globularity: 0.0582938	Sterimol/B1: 2.76792	Sterimol/B2: 3.98963	Sterimol/B3: 5.18509
Sterimol/B4: 5.84845	Sterimol/L: 14.9452

Surface and Volume Properties
Accessible surface: 531.399	Positive charged surface: 405.119	Negative charged surface: 126.279	Volume: 290.25
Hydrophobic surface: 393.009	Hydrophilic surface: 138.39

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.