MMsINC Database Search


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

MMsINC code: MMs00968552

Type: Neutral
Formula: C₂₇H₂₈N₄O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)N1CCN(CC1)c1cc(ccc1C)C

InChI:

InChI=1/C27H28N4O/c1-20-12-13-21(2)25(18-20)29-14-16-30(17-15-29)27-28-24-11-7-6-10-23(24)26(32)31(27)19-22-8-4-3-5-9-22/h3-13,18H,14-17,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.811 kcal/mol

Physical Properties
Molecular Weight: 424.548 g/mol	logS: -6.09357	SlogP: 5.03554	Reactive groups: 0

Topological Properties
Globularity: 0.0756737	Sterimol/B1: 3.58558	Sterimol/B2: 3.91269	Sterimol/B3: 4.11443
Sterimol/B4: 9.40185	Sterimol/L: 16.5894

Surface and Volume Properties
Accessible surface: 714.957	Positive charged surface: 452.115	Negative charged surface: 262.843	Volume: 427.5
Hydrophobic surface: 654.015	Hydrophilic surface: 60.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.