MMsINC Database Search


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

MMsINC code: MMs00414840

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)C2CCN(CC2)c2nc(ccn2)C)cc1

InChI:

InChI=1/C19H24N4O2/c1-3-25-17-6-4-16(5-7-17)22-18(24)15-9-12-23(13-10-15)19-20-11-8-14(2)21-19/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0588 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.81316	SlogP: 3.03882	Reactive groups: 0

Topological Properties
Globularity: 0.0304714	Sterimol/B1: 3.46551	Sterimol/B2: 3.92848	Sterimol/B3: 4.24443
Sterimol/B4: 4.72004	Sterimol/L: 21.5464

Surface and Volume Properties
Accessible surface: 646.251	Positive charged surface: 477.996	Negative charged surface: 168.254	Volume: 337.875
Hydrophobic surface: 551.081	Hydrophilic surface: 95.17

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.