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PUBCHEM-ZINC03746123

MMsINC code: MMs03068229

Type: Ionized
Formula: C₂₄H₂₂NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1c2c(ccc1)cccc2)C(CC)C

InChI:

InChI=1/C24H23NO2/c1-3-15(2)17-11-12-22-20(13-17)21(14-23(26)27)24(25-22)19-10-6-8-16-7-4-5-9-18(16)19/h4-13,15,25H,3,14H2,1-2H3,(H,26,27)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6375 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.445 g/mol	logS: -8.25874	SlogP: 4.79397	Reactive groups: 0

Topological Properties
Globularity: 0.0725658	Sterimol/B1: 2.57046	Sterimol/B2: 4.31018	Sterimol/B3: 5.22895
Sterimol/B4: 6.71199	Sterimol/L: 17.5337

Surface and Volume Properties
Accessible surface: 630.371	Positive charged surface: 358.598	Negative charged surface: 258.941	Volume: 362.625
Hydrophobic surface: 502.165	Hydrophilic surface: 128.206

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

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Parent related molecule:

MMs03068228
PUBCHEM-ZINC03746123