MMsINC Database Search


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

MMsINC code: MMs00325240

Type: Neutral
Formula: C₂₁H₂₆N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CCN(CC1)CC=C)C

InChI:

InChI=1/C21H26N6O2/c1-4-9-25-10-12-26(13-11-25)20-22-18-17(19(28)23-21(29)24(18)3)27(20)14-16-8-6-5-7-15(16)2/h4-8H,1,9-14H2,2-3H3,(H,23,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4545 kcal/mol

Physical Properties
Molecular Weight: 394.479 g/mol	logS: -4.10825	SlogP: 2.11382	Reactive groups: 0

Topological Properties
Globularity: 0.118136	Sterimol/B1: 2.45729	Sterimol/B2: 3.94072	Sterimol/B3: 5.00755
Sterimol/B4: 9.12922	Sterimol/L: 16.1063

Surface and Volume Properties
Accessible surface: 637.56	Positive charged surface: 452.52	Negative charged surface: 185.04	Volume: 382.25
Hydrophobic surface: 446.291	Hydrophilic surface: 191.269

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

MMs00325241
ASINEX-ZINC04316495