MMsINC Database Search


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

MMsINC code: MMs00182727

Type: Neutral
Formula: C₁₉H₃₀N₆O₃

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2nc(n(c12)CCC(C)C)N1CCCCCC1)C

InChI:

InChI=1/C19H30N6O3/c1-13(2)8-11-24-15-16(21-18(24)23-9-6-4-5-7-10-23)22(3)19(28)25(17(15)27)12-14(20)26/h13H,4-12H2,1-3H3,(H2,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9086 kcal/mol

Physical Properties
Molecular Weight: 390.488 g/mol	logS: -4.01138	SlogP: 2.0733	Reactive groups: 0

Topological Properties
Globularity: 0.1122	Sterimol/B1: 2.10739	Sterimol/B2: 2.51842	Sterimol/B3: 5.848
Sterimol/B4: 10.2197	Sterimol/L: 16.2934

Surface and Volume Properties
Accessible surface: 643.518	Positive charged surface: 490.701	Negative charged surface: 152.818	Volume: 377.375
Hydrophobic surface: 422.266	Hydrophilic surface: 221.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.