MMsINC Database Search


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

MMsINC code: MMs02061245

Type: Neutral
Formula: C₂₁H₂₇N₅O₄

SMILES:

O1CCN(CC1)c1nnc(N2CCN(CC2)C(=O)c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C21H27N5O4/c1-28-17-4-3-16(15-18(17)29-2)21(27)26-9-7-24(8-10-26)19-5-6-20(23-22-19)25-11-13-30-14-12-25/h3-6,15H,7-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=240.793 kcal/mol

Physical Properties
Molecular Weight: 413.478 g/mol	logS: -2.97246	SlogP: 1.2928	Reactive groups: 0

Topological Properties
Globularity: 0.0911047	Sterimol/B1: 2.31545	Sterimol/B2: 2.47869	Sterimol/B3: 7.3523
Sterimol/B4: 7.96381	Sterimol/L: 19.0849

Surface and Volume Properties
Accessible surface: 692.781	Positive charged surface: 556	Negative charged surface: 136.78	Volume: 389
Hydrophobic surface: 570.037	Hydrophilic surface: 122.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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.