MMsINC Database Search


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

MMsINC code: MMs03699652

Type: Neutral
Formula: C₂₁H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NCC)c1cc2c(nc1)cccc2

InChI:

InChI=1/C21H23N5O/c1-2-22-19-8-5-9-23-20(19)25-10-12-26(13-11-25)21(27)17-14-16-6-3-4-7-18(16)24-15-17/h3-9,14-15,22H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.036 kcal/mol

Physical Properties
Molecular Weight: 361.449 g/mol	logS: -3.06094	SlogP: 3.024	Reactive groups: 0

Topological Properties
Globularity: 0.12463	Sterimol/B1: 2.11771	Sterimol/B2: 3.88041	Sterimol/B3: 5.31399
Sterimol/B4: 7.88716	Sterimol/L: 16.7658

Surface and Volume Properties
Accessible surface: 641.399	Positive charged surface: 457.685	Negative charged surface: 178.585	Volume: 355.25
Hydrophobic surface: 538.681	Hydrophilic surface: 102.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.