MMsINC Database Search


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

MMsINC code: MMs00971544

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)N1CCN(CC1)c1ncccc1)cccc2)C

InChI:

InChI=1/C23H23N5O2/c1-25-19(15-17-21(25)16-7-3-4-8-18(16)26(2)22(17)29)23(30)28-13-11-27(12-14-28)20-9-5-6-10-24-20/h3-10,15H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.716 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -3.45256	SlogP: 2.9987	Reactive groups: 0

Topological Properties
Globularity: 0.0691358	Sterimol/B1: 2.34434	Sterimol/B2: 3.6523	Sterimol/B3: 4.33907
Sterimol/B4: 8.10026	Sterimol/L: 18.7549

Surface and Volume Properties
Accessible surface: 651.707	Positive charged surface: 457.508	Negative charged surface: 194.198	Volume: 380.125
Hydrophobic surface: 551.289	Hydrophilic surface: 100.418

Pharmacophoric Properties
Hydrogen bond donors: 0	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.