MMsINC Database Search


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

MMsINC code: MMs00363442

Type: Neutral
Formula: C₂₇H₂₇N₃O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\c1ccccc1)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C27H27N3O/c31-27-26(28-23-11-5-2-6-12-23)24-13-7-8-14-25(24)30(27)20-29-17-15-22(16-18-29)19-21-9-3-1-4-10-21/h1-14,22H,15-20H2/b28-26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.409 kcal/mol

Physical Properties
Molecular Weight: 409.533 g/mol	logS: -6.22828	SlogP: 5.06617	Reactive groups: 0

Topological Properties
Globularity: 0.0917597	Sterimol/B1: 2.50105	Sterimol/B2: 4.62208	Sterimol/B3: 4.67388
Sterimol/B4: 8.33535	Sterimol/L: 19.1962

Surface and Volume Properties
Accessible surface: 694.704	Positive charged surface: 435.94	Negative charged surface: 258.764	Volume: 416.375
Hydrophobic surface: 627.252	Hydrophilic surface: 67.452

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.