MMsINC Database Search


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

MMsINC code: MMs03102109

Type: Neutral
Formula: C₂₀H₂₉N₅O₃

SMILES:

O(C)c1cc2c(ncnc2N2CCC(NC(=O)NCCCC)CC2)cc1OC

InChI:

InChI=1/C20H29N5O3/c1-4-5-8-21-20(26)24-14-6-9-25(10-7-14)19-15-11-17(27-2)18(28-3)12-16(15)22-13-23-19/h11-14H,4-10H2,1-3H3,(H2,21,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.784 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -4.08422	SlogP: 2.7151	Reactive groups: 1

Topological Properties
Globularity: 0.0281471	Sterimol/B1: 3.05349	Sterimol/B2: 4.40049	Sterimol/B3: 4.96154
Sterimol/B4: 6.91258	Sterimol/L: 22.9939

Surface and Volume Properties
Accessible surface: 705.981	Positive charged surface: 587.199	Negative charged surface: 114.714	Volume: 380
Hydrophobic surface: 531.172	Hydrophilic surface: 174.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.