MMsINC Database Search


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

MMsINC code: MMs00325186

Type: Neutral
Formula: C₂₁H₂₈N₆O₂

SMILES:

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

InChI:

InChI=1/C21H28N6O2/c1-4-9-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-12-10-25(11-13-26)14-16-8-6-5-7-15(16)2/h5-8H,4,9-14H2,1-3H3,(H,23,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1764 kcal/mol

Physical Properties
Molecular Weight: 396.495 g/mol	logS: -4.141	SlogP: 2.75612	Reactive groups: 0

Topological Properties
Globularity: 0.101992	Sterimol/B1: 2.03572	Sterimol/B2: 3.88845	Sterimol/B3: 4.83522
Sterimol/B4: 10.4734	Sterimol/L: 16.8236

Surface and Volume Properties
Accessible surface: 676.774	Positive charged surface: 495.645	Negative charged surface: 181.129	Volume: 389.625
Hydrophobic surface: 505.323	Hydrophilic surface: 171.451

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

MMs00325187
ASINEX-ZINC04316401