MMsINC Database Search


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

MMsINC code: MMs00466422

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1cc(N2C(=O)C3(N(CCc4c3[nH]c3c4cccc3)C2=O)C)ccc1

InChI:

InChI=1/C21H19N3O3/c1-21-18-16(15-8-3-4-9-17(15)22-18)10-11-23(21)20(26)24(19(21)25)13-6-5-7-14(12-13)27-2/h3-9,12,22H,10-11H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7771 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.52454	SlogP: 3.72807	Reactive groups: 0

Topological Properties
Globularity: 0.10339	Sterimol/B1: 2.02031	Sterimol/B2: 4.18419	Sterimol/B3: 6.07135
Sterimol/B4: 6.22443	Sterimol/L: 16.7502

Surface and Volume Properties
Accessible surface: 587.879	Positive charged surface: 371.728	Negative charged surface: 210.429	Volume: 333.625
Hydrophobic surface: 493.303	Hydrophilic surface: 94.576

Pharmacophoric Properties
Hydrogen bond donors: 1	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.