MMsINC Database Search


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

MMsINC code: MMs01059758

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1cc(N2CCN(CC2)C2N(c3c(cccc3)C2=O)C(=O)C)ccc1

InChI:

InChI=1/C21H23N3O3/c1-15(25)24-19-9-4-3-8-18(19)20(26)21(24)23-12-10-22(11-13-23)16-6-5-7-17(14-16)27-2/h3-9,14,21H,10-13H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.48 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.64168	SlogP: 2.3927	Reactive groups: 0

Topological Properties
Globularity: 0.0941191	Sterimol/B1: 2.41207	Sterimol/B2: 2.4651	Sterimol/B3: 5.66655
Sterimol/B4: 6.9302	Sterimol/L: 18.3735

Surface and Volume Properties
Accessible surface: 604.464	Positive charged surface: 398.09	Negative charged surface: 206.374	Volume: 348.5
Hydrophobic surface: 514.093	Hydrophilic surface: 90.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.