MMsINC Database Search


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

MMsINC code: MMs03521114

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccn1)CCCCC

InChI:

InChI=1/C19H20N4O3/c1-2-3-6-12-23-14-9-5-4-8-13(14)16(24)15(18(23)26)17(25)22-19-20-10-7-11-21-19/h4-5,7-11,26H,2-3,6,12H2,1H3,(H,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.885 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -5.07194	SlogP: 3.0778	Reactive groups: 1

Topological Properties
Globularity: 0.0555925	Sterimol/B1: 2.15258	Sterimol/B2: 3.0991	Sterimol/B3: 3.71563
Sterimol/B4: 10.7267	Sterimol/L: 16.9257

Surface and Volume Properties
Accessible surface: 618.418	Positive charged surface: 420.13	Negative charged surface: 198.288	Volume: 333.125
Hydrophobic surface: 454.264	Hydrophilic surface: 164.154

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.