MMsINC Database Search


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

MMsINC code: MMs02879243

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C(Nc1cc(ccc1C)C)NNC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C18H22N4O2/c1-11-5-7-13(3)15(9-11)19-17(23)21-22-18(24)20-16-10-12(2)6-8-14(16)4/h5-10H,1-4H3,(H2,19,21,23)(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6307 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -4.64654	SlogP: 3.77848	Reactive groups: 0

Topological Properties
Globularity: 0.00999613	Sterimol/B1: 2.34152	Sterimol/B2: 2.70602	Sterimol/B3: 2.89224
Sterimol/B4: 7.39437	Sterimol/L: 18.2263

Surface and Volume Properties
Accessible surface: 613.513	Positive charged surface: 366.229	Negative charged surface: 247.284	Volume: 320.375
Hydrophobic surface: 499.228	Hydrophilic surface: 114.285

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.