MMsINC Database Search


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

MMsINC code: MMs00968555

Type: Neutral
Formula: C₂₇H₂₈N₄O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)N1CCN(CC1)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.242 kcal/mol

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

Topological Properties
Globularity: 0.0693632	Sterimol/B1: 3.42924	Sterimol/B2: 3.97478	Sterimol/B3: 6.33653
Sterimol/B4: 6.93874	Sterimol/L: 17.8845

Surface and Volume Properties
Accessible surface: 700.208	Positive charged surface: 441.593	Negative charged surface: 258.615	Volume: 427.125
Hydrophobic surface: 644.055	Hydrophilic surface: 56.153

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.