MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00278640

Type: Neutral
Formula: C₁₄H₂₁N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NCCCOCC)C

InChI:

InChI=1/C14H21N5O4/c1-4-23-7-5-6-15-10(20)8-19-9-16-12-11(19)13(21)18(3)14(22)17(12)2/h9H,4-8H2,1-3H3,(H,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.31026 kcal/mol

Physical Properties
Molecular Weight: 323.353 g/mol	logS: -1.53252	SlogP: 0.3341	Reactive groups: 0

Topological Properties
Globularity: 0.0402406	Sterimol/B1: 3.61572	Sterimol/B2: 3.84393	Sterimol/B3: 4.5126
Sterimol/B4: 5.66832	Sterimol/L: 19.5854

Surface and Volume Properties
Accessible surface: 599.062	Positive charged surface: 490.694	Negative charged surface: 108.368	Volume: 299.5
Hydrophobic surface: 443.399	Hydrophilic surface: 155.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.