MMsINC Database Search


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

OTAVA-ZINC05009095

MMsINC code: MMs02586393

Type: Ionized
Formula: C₂₂H₂₁ClN₃O₂-

SMILES:

Clc1cc2c(ncc(C(=O)[O-])c2Nc2ccc(N3CCC(CC3)C)cc2)cc1

InChI:

InChI=1/C22H22ClN3O2/c1-14-8-10-26(11-9-14)17-5-3-16(4-6-17)25-21-18-12-15(23)2-7-20(18)24-13-19(21)22(27)28/h2-7,12-14H,8-11H2,1H3,(H,24,25)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7789 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.882 g/mol	logS: -5.75466	SlogP: 4.2316	Reactive groups: 0

Topological Properties
Globularity: 0.0438831	Sterimol/B1: 2.46787	Sterimol/B2: 4.69787	Sterimol/B3: 5.21029
Sterimol/B4: 6.25961	Sterimol/L: 17.4414

Surface and Volume Properties
Accessible surface: 640.019	Positive charged surface: 383.073	Negative charged surface: 254.132	Volume: 369.25
Hydrophobic surface: 506.576	Hydrophilic surface: 133.443

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

MMs02586392
OTAVA-ZINC05009095