MMsINC Database Search


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

MMsINC code: MMs02108595

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C(=O)c1cc(C#N)c(nc1-c1ccccc1)N(Cc1ccccc1)C)CC

InChI:

InChI=1/C23H21N3O2/c1-3-28-23(27)20-14-19(15-24)22(25-21(20)18-12-8-5-9-13-18)26(2)16-17-10-6-4-7-11-17/h4-14H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.584 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.58836	SlogP: 4.69978	Reactive groups: 0

Topological Properties
Globularity: 0.0562107	Sterimol/B1: 2.8922	Sterimol/B2: 3.16197	Sterimol/B3: 4.28365
Sterimol/B4: 9.76449	Sterimol/L: 18.3159

Surface and Volume Properties
Accessible surface: 665.857	Positive charged surface: 419.611	Negative charged surface: 244.587	Volume: 372.625
Hydrophobic surface: 551.795	Hydrophilic surface: 114.062

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.