MMsINC Database Search


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

MMsINC code: MMs00874370

Type: Neutral
Formula: C₁₈H₃₀N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCOCC)CN1CCN(CC1)CCO)C

InChI:

InChI=1/C18H30N6O4/c1-4-28-12-10-24-14(13-23-7-5-22(6-8-23)9-11-25)19-16-15(24)17(26)21(3)18(27)20(16)2/h25H,4-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7353 kcal/mol

Physical Properties
Molecular Weight: 394.476 g/mol	logS: -0.70564	SlogP: 0.2041	Reactive groups: 0

Topological Properties
Globularity: 0.125175	Sterimol/B1: 2.35238	Sterimol/B2: 4.22514	Sterimol/B3: 4.31961
Sterimol/B4: 12.3398	Sterimol/L: 16.8751

Surface and Volume Properties
Accessible surface: 693.016	Positive charged surface: 589.334	Negative charged surface: 103.682	Volume: 377
Hydrophobic surface: 518.772	Hydrophilic surface: 174.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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

MMs00874371
CHEMDIV-ZINC02357453