MMsINC Database Search


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

MMsINC code: MMs00969967

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCN(CCCC)CC)cccc2

InChI:

InChI=1/C21H28N4O2/c1-4-6-12-25(5-2)13-11-22-21(27)18-14-16-19(24(18)3)15-9-7-8-10-17(15)23-20(16)26/h7-10,14H,4-6,11-13H2,1-3H3,(H,22,27)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6397 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -4.01013	SlogP: 3.4688	Reactive groups: 0

Topological Properties
Globularity: 0.0434299	Sterimol/B1: 2.18757	Sterimol/B2: 2.84895	Sterimol/B3: 4.98771
Sterimol/B4: 7.33435	Sterimol/L: 20.8615

Surface and Volume Properties
Accessible surface: 680.703	Positive charged surface: 467.128	Negative charged surface: 213.574	Volume: 372.25
Hydrophobic surface: 512.47	Hydrophilic surface: 168.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00969968
CHEMDIV-ZINC04930694