MMsINC Database Search


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

MMsINC code: MMs02619686

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(CC)c1cc2C=C(CN(C(=O)c3ncccc3)CCC)C(=O)Nc2cc1

InChI:

InChI=1/C21H23N3O3/c1-3-11-24(21(26)19-7-5-6-10-22-19)14-16-12-15-13-17(27-4-2)8-9-18(15)23-20(16)25/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6877 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.86061	SlogP: 3.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0567543	Sterimol/B1: 2.78361	Sterimol/B2: 2.80117	Sterimol/B3: 4.60621
Sterimol/B4: 8.46389	Sterimol/L: 18.0428

Surface and Volume Properties
Accessible surface: 631.334	Positive charged surface: 421.711	Negative charged surface: 209.623	Volume: 357
Hydrophobic surface: 488.689	Hydrophilic surface: 142.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.