MMsINC Database Search


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

MMsINC code: MMs01183372

Type: Neutral
Formula: C₂₀H₂₅N₅O₄

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1nn(C)c(c1)C)CCN1CCNC1=O

InChI:

InChI=1/C20H25N5O4/c1-14-11-16(22-23(14)2)19(26)25(8-7-24-6-5-21-20(24)27)13-15-3-4-17-18(12-15)29-10-9-28-17/h3-4,11-12H,5-10,13H2,1-2H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5901 kcal/mol

Physical Properties
Molecular Weight: 399.451 g/mol	logS: -2.29552	SlogP: 1.79292	Reactive groups: 0

Topological Properties
Globularity: 0.101504	Sterimol/B1: 2.26	Sterimol/B2: 3.42492	Sterimol/B3: 4.54995
Sterimol/B4: 10.809	Sterimol/L: 16.2236

Surface and Volume Properties
Accessible surface: 649.585	Positive charged surface: 488.126	Negative charged surface: 161.459	Volume: 377.125
Hydrophobic surface: 507.126	Hydrophilic surface: 142.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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.