MMsINC Database Search


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

MMsINC code: MMs02598964

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O(CCC)c1ccc(Nc2c3c(ncc2C(=O)[O-])c(ccc3)CC)cc1

InChI:

InChI=1/C21H22N2O3/c1-3-12-26-16-10-8-15(9-11-16)23-20-17-7-5-6-14(4-2)19(17)22-13-18(20)21(24)25/h5-11,13H,3-4,12H2,1-2H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5581 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -5.07864	SlogP: 3.69307	Reactive groups: 0

Topological Properties
Globularity: 0.054386	Sterimol/B1: 2.69566	Sterimol/B2: 3.00612	Sterimol/B3: 4.46744
Sterimol/B4: 8.23761	Sterimol/L: 17.4132

Surface and Volume Properties
Accessible surface: 633.362	Positive charged surface: 406.901	Negative charged surface: 223.746	Volume: 346.25
Hydrophobic surface: 495.072	Hydrophilic surface: 138.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02598963
OTAVA-ZINC05510891