MMsINC Database Search


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

MMsINC code: MMs01185525

Type: Neutral
Formula: C₂₀H₂₈N₄O₄

SMILES:

O1CCN(CC1)CCn1c2c(nc1CCNC(=O)C(C)C)cc(cc2)C(O)=O

InChI:

InChI=1/C20H28N4O4/c1-14(2)19(25)21-6-5-18-22-16-13-15(20(26)27)3-4-17(16)24(18)8-7-23-9-11-28-12-10-23/h3-4,13-14H,5-12H2,1-2H3,(H,21,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0262 kcal/mol

Physical Properties
Molecular Weight: 388.468 g/mol	logS: -2.30768	SlogP: 1.64777	Reactive groups: 0

Topological Properties
Globularity: 0.0835647	Sterimol/B1: 2.29665	Sterimol/B2: 2.92185	Sterimol/B3: 4.12559
Sterimol/B4: 10.3186	Sterimol/L: 18.3643

Surface and Volume Properties
Accessible surface: 683.409	Positive charged surface: 495.327	Negative charged surface: 188.082	Volume: 377.875
Hydrophobic surface: 475.376	Hydrophilic surface: 208.033

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.