MMsINC Database Search


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

MMsINC code: MMs01045617

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O=C1N(C=CN(CC(=O)NCc2ccc(cc2)C)C1=O)Cc1ccccc1

InChI:

InChI=1/C21H21N3O3/c1-16-7-9-17(10-8-16)13-22-19(25)15-24-12-11-23(20(26)21(24)27)14-18-5-3-2-4-6-18/h2-12H,13-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7557 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.09415	SlogP: 2.48622	Reactive groups: 0

Topological Properties
Globularity: 0.0366574	Sterimol/B1: 2.86453	Sterimol/B2: 3.66406	Sterimol/B3: 4.19829
Sterimol/B4: 4.70115	Sterimol/L: 21.2101

Surface and Volume Properties
Accessible surface: 668.208	Positive charged surface: 390.322	Negative charged surface: 277.886	Volume: 354.375
Hydrophobic surface: 534.617	Hydrophilic surface: 133.591

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.