MMsINC Database Search


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

MMsINC code: MMs00680375

Type: Neutral
Formula: C₂₇H₂₈N₄O

SMILES:

O=C(N(CC)CC)c1ccc(cc1)-c1nnc(Nc2ccc(cc2C)C)c2c1cccc2

InChI:

InChI=1/C27H28N4O/c1-5-31(6-2)27(32)21-14-12-20(13-15-21)25-22-9-7-8-10-23(22)26(30-29-25)28-24-16-11-18(3)17-19(24)4/h7-17H,5-6H2,1-4H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.983 kcal/mol

Physical Properties
Molecular Weight: 424.548 g/mol	logS: -7.65315	SlogP: 6.13924	Reactive groups: 0

Topological Properties
Globularity: 0.042355	Sterimol/B1: 3.27507	Sterimol/B2: 3.97016	Sterimol/B3: 4.02607
Sterimol/B4: 9.27869	Sterimol/L: 20.5328

Surface and Volume Properties
Accessible surface: 735.985	Positive charged surface: 438.229	Negative charged surface: 284.441	Volume: 428.625
Hydrophobic surface: 629.511	Hydrophilic surface: 106.474

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.