MMsINC Database Search


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

MMsINC code: MMs03262002

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(C(n1nnc2c1cccc2)c1ccc(cc1)C)CCc1ccccc1

InChI:

InChI=1/C23H21N3O/c1-17-11-14-19(15-12-17)23(22(27)16-13-18-7-3-2-4-8-18)26-21-10-6-5-9-20(21)24-25-26/h2-12,14-15,23H,13,16H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4582 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.33513	SlogP: 4.62649	Reactive groups: 1

Topological Properties
Globularity: 0.11395	Sterimol/B1: 2.12445	Sterimol/B2: 3.85275	Sterimol/B3: 4.01895
Sterimol/B4: 10.73	Sterimol/L: 17.2715

Surface and Volume Properties
Accessible surface: 653.099	Positive charged surface: 351.487	Negative charged surface: 301.612	Volume: 360.25
Hydrophobic surface: 587.242	Hydrophilic surface: 65.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.