MMsINC Database Search


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

MMsINC code: MMs01634980

Type: Neutral
Formula: C₂₁H₂₁N₅O₄

SMILES:

o1cccc1CNC(=O)CN1C(=O)c2n(cnc2N(Cc2ccccc2)C1=O)CC

InChI:

InChI=1/C21H21N5O4/c1-2-24-14-23-19-18(24)20(28)26(13-17(27)22-11-16-9-6-10-30-16)21(29)25(19)12-15-7-4-3-5-8-15/h3-10,14H,2,11-13H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9238 kcal/mol

Physical Properties
Molecular Weight: 407.43 g/mol	logS: -4.47548	SlogP: 3.194	Reactive groups: 0

Topological Properties
Globularity: 0.0664341	Sterimol/B1: 2.13426	Sterimol/B2: 2.4769	Sterimol/B3: 5.32354
Sterimol/B4: 10.6204	Sterimol/L: 18.5389

Surface and Volume Properties
Accessible surface: 678.756	Positive charged surface: 428.414	Negative charged surface: 250.342	Volume: 377.25
Hydrophobic surface: 523.724	Hydrophilic surface: 155.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.