MMsINC Database Search


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

MMsINC code: MMs00167819

Type: Neutral
Formula: C₂₁H₂₁N₅O₃

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)NC(=O)c2n1Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21N5O3/c1-24-18-17(19(27)23-21(24)28)26(20(22-18)25-9-11-29-12-10-25)13-15-7-4-6-14-5-2-3-8-16(14)15/h2-8H,9-13H2,1H3,(H,23,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3703 kcal/mol

Physical Properties
Molecular Weight: 391.431 g/mol	logS: -5.26073	SlogP: 2.4872	Reactive groups: 0

Topological Properties
Globularity: 0.165921	Sterimol/B1: 2.31017	Sterimol/B2: 3.21962	Sterimol/B3: 5.06792
Sterimol/B4: 9.20898	Sterimol/L: 14.3653

Surface and Volume Properties
Accessible surface: 596.695	Positive charged surface: 424.94	Negative charged surface: 162.636	Volume: 359.75
Hydrophobic surface: 448.977	Hydrophilic surface: 147.718

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.