MMsINC Database Search


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

MMsINC code: MMs00414829

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C19H24N4O2/c1-25-17-5-3-15(4-6-17)7-12-20-18(24)16-8-13-23(14-9-16)19-21-10-2-11-22-19/h2-6,10-11,16H,7-9,12-14H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5264 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.17807	SlogP: 2.06047	Reactive groups: 0

Topological Properties
Globularity: 0.0288291	Sterimol/B1: 2.47942	Sterimol/B2: 3.50366	Sterimol/B3: 4.61927
Sterimol/B4: 4.75114	Sterimol/L: 22.3723

Surface and Volume Properties
Accessible surface: 638.879	Positive charged surface: 496.83	Negative charged surface: 142.048	Volume: 338.875
Hydrophobic surface: 558.889	Hydrophilic surface: 79.99

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.