MMsINC Database Search


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

MMsINC code: MMs00757461

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(O\N=C(/N)\c1cccnc1)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H21N3O3/c1-18(2,3)14-6-8-15(9-7-14)23-12-16(22)24-21-17(19)13-5-4-10-20-11-13/h4-11H,12H2,1-3H3,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.417 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.76649	SlogP: 2.6216	Reactive groups: 0

Topological Properties
Globularity: 0.0151323	Sterimol/B1: 2.37513	Sterimol/B2: 3.9026	Sterimol/B3: 4.35228
Sterimol/B4: 4.8741	Sterimol/L: 20.5009

Surface and Volume Properties
Accessible surface: 615.774	Positive charged surface: 410.025	Negative charged surface: 205.75	Volume: 322.25
Hydrophobic surface: 431.514	Hydrophilic surface: 184.26

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.