MMsINC Database Search


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

MMsINC code: MMs00474852

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O1c2cc(N3C(=O)C(NC3=O)C(C)C)ccc2NC1c1ccncc1

InChI:

InChI=1/C18H18N4O3/c1-10(2)15-17(23)22(18(24)21-15)12-3-4-13-14(9-12)25-16(20-13)11-5-7-19-8-6-11/h3-10,15-16,20H,1-2H3,(H,21,24)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3031 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -2.97527	SlogP: 2.761	Reactive groups: 0

Topological Properties
Globularity: 0.0719771	Sterimol/B1: 2.86589	Sterimol/B2: 3.48067	Sterimol/B3: 4.30747
Sterimol/B4: 5.9002	Sterimol/L: 16.8605

Surface and Volume Properties
Accessible surface: 569.033	Positive charged surface: 371.047	Negative charged surface: 197.986	Volume: 308.125
Hydrophobic surface: 391.186	Hydrophilic surface: 177.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.