MMsINC Database Search


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

MMsINC code: MMs01771232

Type: Neutral
Formula: C₂₇H₂₇N₃O

SMILES:

O=C(CN1CCN(CC1)C(c1ccccc1)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.585 kcal/mol

Physical Properties
Molecular Weight: 409.533 g/mol	logS: -5.46011	SlogP: 4.8533	Reactive groups: 0

Topological Properties
Globularity: 0.0627024	Sterimol/B1: 2.242	Sterimol/B2: 3.92727	Sterimol/B3: 4.53335
Sterimol/B4: 9.01327	Sterimol/L: 19.1474

Surface and Volume Properties
Accessible surface: 702.799	Positive charged surface: 437.643	Negative charged surface: 259.94	Volume: 417.5
Hydrophobic surface: 634.664	Hydrophilic surface: 68.135

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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs01771233
IBS-ZINC01513223