MMsINC Database Search


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

MMsINC code: MMs00964980

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NCCCC)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C23H27N3O/c1-4-5-14-24-23(27)20-15-22(26-21-9-7-6-8-19(20)21)25-18-12-10-17(11-13-18)16(2)3/h6-13,15-16H,4-5,14H2,1-3H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.32 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.59969	SlogP: 5.6317	Reactive groups: 0

Topological Properties
Globularity: 0.022857	Sterimol/B1: 2.01399	Sterimol/B2: 3.28952	Sterimol/B3: 3.30328
Sterimol/B4: 9.91126	Sterimol/L: 20.4133

Surface and Volume Properties
Accessible surface: 689.042	Positive charged surface: 458.7	Negative charged surface: 225.493	Volume: 377.75
Hydrophobic surface: 553.413	Hydrophilic surface: 135.629

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.