MMsINC Database Search


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

MMsINC code: MMs02862897

Type: Neutral
Formula: C₂₀H₂₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCN(CC)CC)C(O)c1ccccc1)C

InChI:

InChI=1/C20H27N5O3/c1-5-24(6-2)12-13-25-15-17(22(3)20(28)23(4)19(15)27)21-18(25)16(26)14-10-8-7-9-11-14/h7-11,16,26H,5-6,12-13H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7397 kcal/mol

Physical Properties
Molecular Weight: 385.468 g/mol	logS: -2.61138	SlogP: 2.3103	Reactive groups: 0

Topological Properties
Globularity: 0.174197	Sterimol/B1: 2.43725	Sterimol/B2: 3.06166	Sterimol/B3: 6.08888
Sterimol/B4: 10.0837	Sterimol/L: 14.5688

Surface and Volume Properties
Accessible surface: 644.01	Positive charged surface: 462.252	Negative charged surface: 181.758	Volume: 372.25
Hydrophobic surface: 485.178	Hydrophilic surface: 158.832

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

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

MMs02862898
PUBCHEM-ZINC02040843