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PUBCHEM-ZINC03748256

MMsINC code: MMs03068768

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1C(CC)C)-c1n[nH]c(c1)C(=O)[O-]

InChI:

InChI=1/C21H22N2O3/c1-3-14(2)17-11-16(18-12-19(21(24)25)23-22-18)9-10-20(17)26-13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,22,23)(H,24,25)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2351 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -6.12328	SlogP: 3.7991	Reactive groups: 0

Topological Properties
Globularity: 0.0766486	Sterimol/B1: 2.26093	Sterimol/B2: 2.94107	Sterimol/B3: 6.10586
Sterimol/B4: 6.9347	Sterimol/L: 19.3058

Surface and Volume Properties
Accessible surface: 627.314	Positive charged surface: 356.773	Negative charged surface: 270.541	Volume: 347.125
Hydrophobic surface: 429.133	Hydrophilic surface: 198.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03068767
PUBCHEM-ZINC03748256