MMsINC Database Search


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

MMsINC code: MMs02585108

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C1Nc2c(NC1CC(=O)NCCCOC)cccc2

InChI:

InChI=1/C14H19N3O3/c1-20-8-4-7-15-13(18)9-12-14(19)17-11-6-3-2-5-10(11)16-12/h2-3,5-6,12,16H,4,7-9H2,1H3,(H,15,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2832 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -1.93117	SlogP: 0.962	Reactive groups: 0

Topological Properties
Globularity: 0.052488	Sterimol/B1: 2.80454	Sterimol/B2: 3.85841	Sterimol/B3: 4.41164
Sterimol/B4: 6.01856	Sterimol/L: 16.7365

Surface and Volume Properties
Accessible surface: 536.564	Positive charged surface: 392.73	Negative charged surface: 143.835	Volume: 268
Hydrophobic surface: 402.892	Hydrophilic surface: 133.672

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.