MMsINC Database Search


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

NCID-ZINC01589059

MMsINC code: MMs02244442

Type: Ionized
Formula: C₂₄H₂₄NO₂+

SMILES:

OC1c2c(ccc3CC[NH+](Cc23)Cc2ccccc2)C(O)c2c1cccc2

InChI:

InChI=1/C24H23NO2/c26-23-18-8-4-5-9-19(18)24(27)22-20(23)11-10-17-12-13-25(15-21(17)22)14-16-6-2-1-3-7-16/h1-11,23-24,26-27H,12-15H2/p+1/t23-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8095 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.461 g/mol	logS: -4.61605	SlogP: 3.02837	Reactive groups: 0

Topological Properties
Globularity: 0.0603851	Sterimol/B1: 3.49993	Sterimol/B2: 4.29568	Sterimol/B3: 4.39446
Sterimol/B4: 6.19725	Sterimol/L: 18.6625

Surface and Volume Properties
Accessible surface: 616.539	Positive charged surface: 385.351	Negative charged surface: 231.188	Volume: 361.875
Hydrophobic surface: 527.213	Hydrophilic surface: 89.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02244441
NCID-ZINC01589059